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MS-GPT-NPLIB1

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arxiv:2607.23607
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identifier
stringlengths
7
18
formula
stringlengths
5
16
smiles
stringlengths
5
141
inchikey
stringlengths
27
27
precursor_mz
float64
75.1
987
adduct
stringclasses
1 value
collision_energy
float64
35
35
peak_formula
dict
CCMSLIB00000001563
C41H55N5O7
CC(C)CC1OC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)N(C)C(=O)C2CCCN2C1=O
GWGKNTICBPKKKW-UHFFFAOYSA-N
730.417426
[M+H]+
35
{ "formula": [ "C11NO2H15", "C11NO3H17", "C41N5O7H55", "C15H14", "C15N2O3H24", "C6NH13", "C8N4OH15", "C18N2O4H30", "C12N2O3H22", "C8NH9", "C10NOH15", "C16N2O4H24", "C22NO2H29", "C10N4O5H25", "C12NH13", "C15OH16", "C5NO2H9", "C13NO2H15", "C30N...
CCMSLIB00000001574
C28H40N4O5
CCC(=O)CCCCCC1NC(=O)C2CCCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O
DEUCVOIWOGPZGS-UHFFFAOYSA-N
513.307147
[M+H]+
35
{ "formula": [ "C6NOH9", "C9NOH17", "C8NH9", "C15N2O2H26", "C16N2O3H26", "C19N3O4H31", "C12N2O2H22", "C7NO2H9", "C19NH25", "C9NH15", "C7N4H16", "C13N2O3H22", "C9OH14", "C4N4H8", "C15N2O2H18", "C11N4O5H27", "C28H30", "C5O3H12", "C14N2OH18", ...
CCMSLIB00000001590
C28H42N4O5
CCC(O)CCCCCC1NC(=O)C2CCCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O
ZRWKFXOGNFQPMY-UHFFFAOYSA-N
515.322797
[M+H]+
35
{ "formula": [ "C19N3O4H33", "C15N2O2H28", "C16N2O3H28", "C28N4O5H42", "C27N4O4H42", "C28H32", "C15N2O2H18", "C5N4OH7", "C7N4H17", "C14N2OH18", "C8NH9", "C18N3O3H23", "C19NH27", "C4N4OH9", "C13N2O3H24", "C6NOH9", "C13N2O2H22", "C20NOH27", "C1...
CCMSLIB00000001598
C45H83N7O8
CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C)C(C)C
VCAGNEUDNVLWPT-UHFFFAOYSA-N
850.637589
[M+H]+
35
{ "formula": [ "C41NH48", "C32N7O4H58", "C34N6OH47", "C45N7O8H83", "C41N4H57", "C27N6O3H49", "C18N4O8H37", "C14N6O2H25", "C45N7O7H81", "C45N7O7H82", "C28N4O7H52", "C21N5O2H38", "C9N5OH16", "C33N2O2H50", "C27NO4H36", "C35N2O6H62", "C45N6O8H81", "C...
CCMSLIB00000001606
C31H55N5O7
CCCCCCC(C)C1OC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)CNC(=O)C1C
QURRTAYEASAREY-UHFFFAOYSA-N
610.416504
[M+H]+
35
{ "formula": [ "C17N5O2H30", "C25N3O4H43", "C31N5O7H55", "C28N4O6H50", "C17N5O3H32", "C25N3O5H45", "C28N4O5H48", "C14N4O5H33", "C20N5O6H44", "C30N5O6H55", "C9N2O2H16", "C29N2O7H51", "C12N3O4H23", "C16N5OH30", "C12N4O2H23", "C29N2O3H44", "C12N4OH21", ...
CCMSLIB00000001621
C27H48N6O9
O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1
NHKCCADZVLTPPO-UHFFFAOYSA-N
601.357117
[M+H]+
35
{ "formula": [ "C27N6O9H48", "C20NO7H34", "C9N2O3H16", "C15N3O9H35", "C5NH9", "C14N6OH14", "C9N2O2H14", "C9NO2H11", "C14N6O2H16", "C7N5O2H15", "C9N2OH12", "C22N3O4H32", "C5NOH11", "C4NO2H5", "C8NO2H11", "C10N6H14", "C20NO6H32", "C24NO9H36", "...
CCMSLIB00000001631
C44H62N8O11
CC(C)CC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)N(C)C(=O)C(C)NC(=O)C(C(C)C(C)C)N(C)C(=O)CN(C)C(=O)C2CC(O)CN2C1=O
SATIISJKSAELDC-UHFFFAOYSA-N
879.461914
[M+H]+
35
{ "formula": [ "C44N8O11H62", "C19N4O5H32", "C4NO2H5", "C7NH15", "C8N2O3H12", "C16N3O4H27", "C10N2O3H8", "C11N2O2H20", "C14N3O3H25", "C8N5H18", "C10NO2H15", "C28NOH31", "C8NH9", "C3NOH5", "C9NOH15", "C4NOH7", "C8NOH15", "C9NO2H11", "C15N3O3H1...
CCMSLIB00000001673
C36H57N5O7
CCCCCCC(C)C1CC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc2ccccc2)C(=O)O1
HQEBGENSMXBRMP-UHFFFAOYSA-N
672.433076
[M+H]+
35
{ "formula": [ "C8NH9", "C6NOH9", "C18N2O3H30", "C9NO2H11", "C12NOH21", "C13NO2H21", "C11OH18", "C17N2O2H30", "C26O5H43", "C10N2OH20", "C21N3OH30", "C12N2O3H16", "C8N2OH16", "C16N2H21", "C13N4O5H31", "C11N2O2H20", "C9N2O2H16", "C6N2OH12", "C2...
CCMSLIB00000004235
C19H16ClNO4
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
CGIGDMFJXJATDK-UHFFFAOYSA-N
358.084062
[M+H]+
35
{ "formula": [ "C7OH3Cl", "C7OH3Cl", "C6H3Cl", "C19NO4H16Cl", "C11NOH11", "C6H3Cl", "C11NOH11", "C11NOH11", "C6H3Cl", "C12NO2H11", "C9NH8", "C5NO4H", "C18NO2H14Cl", "C6O2H6", "C10NOH8", "C6OH5Cl", "C7O4H11", "C10NH4", "C12NO2H11", "C16NO4...
CCMSLIB00000004313
C11H12N4O3S
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
GPTONYMQFTZPKC-UHFFFAOYSA-N
281.071
[M+H]+
35
{ "formula": [ "C6NOH5", "C5N3OH7", "C9N4H7", "C4N3OH4", "C10N4OH7", "C5N3OH6", "C6NO2SH5", "C5N3OH5", "C11N4OH10", "C9N3H6", "C4N3OH2", "C8N3H6", "C7N2H5", "C11N3OH7", "C2N4O2H6", "C8N2H6", "C10N3OH7", "C9N3OH7", "C4NSH11", "C5NO3H9", ...
CCMSLIB00000004375
C17H20N4S
Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1
WXPNDRBBWZMPQG-UHFFFAOYSA-N
313.148682
[M+H]+
35
{ "formula": [ "C14N3SH13", "C17N4SH20", "C16N3SH15", "C12N2SH8", "C12N3SH11", "C11N2SH5", "C11N2H8", "C14N2SH10", "C12N2SH10", "C14N3H12", "C12N2H7", "C16N2H6", "C14N3H11", "C12N2SH7", "C16N3H7", "C17N4SH18", "C14N3SH11", "C11NSH7", "C12N3H8...
CCMSLIB00000004469
C24H30O6
COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13
JUKPWJGBANNWMW-UHFFFAOYSA-N
415.211395
[M+H]+
35
{ "formula": [ "C24O6H30", "C10O2H10", "C24O5H28", "C22O3H24", "C23O5H26", "C22O4H26", "C8OH8", "C22O2H22", "C23O4H24", "C24O4H26", "C11O3H14", "C23O3H22", "C13O3H16", "C13O2H14", "C21O2H26", "C19O3H22", "C6O2H6", "C23O4H28", "C14O3H14", ...
CCMSLIB00000004480
C8H10FN3O3S
Nc1nc(=O)n(C2CSC(CO)O2)cc1F
XQSPYNMVSIKCOC-UHFFFAOYSA-N
248.049967
[M+H]+
35
{ "formula": [ "C4N3OH4F", "C4N3OH4F", "C4N3OH4F", "C4N2OHF", "C4N3H2F", "C4OSH4", "C4OSH4", "C8N3O3SH10F", "C2N3SH2", "C7N2", "C4N2O3H6", "C4N3H2F", "C4N2O3H6", "C7N2", "C6N2H10F", "C4N2OSH5", "C3N3H4F", "C6NH7F", "C7H9F", "C3NO3H4" ],...
CCMSLIB00000004492
C21H28O5
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
OIGNJSKKLXVSLS-UHFFFAOYSA-N
361.202
[M+H]+
35
{ "formula": [ "C10OH10", "C8OH8", "C12OH10", "C12OH12", "C9H10", "C8H8", "C9OH10", "C8H10", "C16OH14", "C18OH18", "C10OH8", "C9H8", "C11OH10", "C12H10", "C9OH7", "C11OH9", "C10H10", "C15OH12", "C17OH16", "C11OH12", "C16OH12", "C1...
CCMSLIB00000004518
C24H28N2O3
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
HRRBJVNMSRJFHQ-UHFFFAOYSA-N
393.217269
[M+H]+
35
{ "formula": [ "C24N2O3H28", "C12N2OH16", "C14N2O2H20", "C13N2O2H18", "C11N2OH13", "C9NOH11", "C8NOH9", "C13OH10", "C6NOH11", "C9NOH10", "C15NO2H17", "C14N2OH18", "C10NOH11", "C11N2OH16", "C5NOH9", "C11OH8", "C24N2O2H26", "C8NOH7", "C14N2OH20...
CCMSLIB00000004544
C14H13N5O5S2
C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1
RTXOFQZKPXMALH-UHFFFAOYSA-N
396.043091
[M+H]+
35
{ "formula": [ "C7N4O3SH6", "C14N5O5S2H13", "C4N3SH3", "C7NO2SH7", "C8N4O3S2H6", "C11NO3H4", "C12NO3H2", "C7NOSH5", "C7N4O2S2H6", "C6N4OSH6", "C12O2SH4", "CN4SH", "C7N4O2SH6", "C9N2O2SH6", "C13N4O3S2H10", "C9O2H", "C8NO2SH7", "C7N4O2S2H8", "C...
CCMSLIB00000004549
C14H13N5O5S2
C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1
RTXOFQZKPXMALH-UHFFFAOYSA-N
396.043087
[M+H]+
35
{ "formula": [ "C14N5O5S2H13", "C14N5O5S2H13", "C13N5", "C4N3SH3", "C13N5", "C5N4OSH5", "C14N5O5S2H13", "C7N4O2SH4", "C8N4O3S2H6", "C7N4O2S2H6", "C5N4SH3", "C6N4OSH6", "C11NO3H4", "C10N3OSH2", "C9N4OH", "C12NO4H4", "C12NO3H4", "C5N4OSH5", "C3...
CCMSLIB00000004566
C18H28N2O
CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
LEBVLXFERQHONN-UHFFFAOYSA-N
289.22744
[M+H]+
35
{ "formula": [ "C9NH17", "C18N2OH28", "C9NH17", "C9NH17", "C18N2OH28", "C7NH13", "C9NOH11", "C9NOH11", "C9NOH11", "C9NH15", "C7NH8", "C8NH11", "C8H8", "C9NH9", "C7NH13", "C8NH11" ], "formula_mass_no_adduct": [ 140.143375996, 289.227439968, ...
CCMSLIB00000004573
C15H22O3
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
HEMJJKBWTPKOJG-UHFFFAOYSA-N
251.164
[M+H]+
35
{ "formula": [ "C7O2H12", "C8OH10", "C6OH12", "C7OH7", "C9H10", "C11OH12", "C8H6", "C7OH10", "C10OH9", "C8OH8", "C9OH10", "C10H12", "C8H10" ], "formula_mass_no_adduct": [ 129.091006076, 123.080441392, 101.096091456, 108.056966296, 119.0855267...
CCMSLIB00000004619
C16H21Cl2N3O2
Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
YTKUWDBFDASYHO-UHFFFAOYSA-N
358.108359
[M+H]+
35
{ "formula": [ "C16N3O2H21Cl2", "C16N3O2H21Cl2", "C13N3OH13", "C16N3OH19Cl2", "C16N3OH18Cl", "C15N2OH11", "C16N3OH19Cl2", "C14N3OH13", "C12N3H13", "C13N3H16Cl2", "C10N3H10", "C13N3O2H15", "C14N3OH15", "C15N2OH10Cl", "C15N3H18Cl", "C13N3H13", "C14N3OH...
CCMSLIB00000004667
C10H12N4O3
O=c1[nH]cnc2c1ncn2C1CCC(CO)O1
BXZVVICBKDXVGW-UHFFFAOYSA-N
237.098217
[M+H]+
35
{ "formula": [ "C5N4OH4", "C5N4OH4", "C5N4OH4", "C4N3OH3", "C5N4H2", "C5O2H8", "C5O2H8", "C4N3OH3", "C5N3OH", "C5N4H2", "C7NOH4", "C5N4OH5", "C9OH12", "C9OH12", "C7O3H4", "C6N2O2H5", "C10N4O3H12", "C7N2OH7", "C5N3OH", "C6N3OH7" ], "fo...
CCMSLIB00000004678
C22H29FO5
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
UREBDLICKHMUKA-UHFFFAOYSA-N
393.209
[M+H]+
35
{ "formula": [ "C17OH16", "C10OH10", "C19O5H27F", "C20OH22", "C20OH20", "C22O3H24", "C12OH10", "C21OH22", "C19O3H23F", "C17OH18", "C12OH12", "C9OH10", "C11OH12", "C21O2H24", "C16OH14", "C10OH12", "C15OH14", "C11O2H12", "C8H10", "C22OH20",...
CCMSLIB00000004692
C33H47NO13
CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O
NCXMLFZGDNKEPB-UHFFFAOYSA-N
666.311584
[M+H]+
35
{ "formula": [ "C27O9H34", "C30NO5H30", "C27O7H30", "C33NO12H45", "C14OH18", "C26O6H32", "C33NO13H47", "C33O12H41", "C19NO11H30", "C9H10", "C16NO13H34", "C13H10", "C6NO11H14", "C16NO12H32", "C13O10H28", "C16NO7H24", "C32O11H6", "C8H8", "C13NO...
CCMSLIB00000004733
C37H42F2N8O4
CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
RAGOYPUPXAKGKH-UHFFFAOYSA-N
701.33783
[M+H]+
35
{ "formula": [ "C37N8O4H42F2", "C37N8O3H40F2", "C37N2O4H39F2", "C35N2O3H30F", "C37N6OH32F2", "C23NOH18F", "C19OH14F", "C7H4F2", "C17N7O3H19", "C36N8O2H36F", "C2N7H6F", "C15H9F", "C37N8O2H38F2", "C12N3O4H20", "C8N7H8", "C35N4O4H36F", "C21N8OH25", ...
CCMSLIB00000004749
C23H30O6
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
LRJOMUJRLNCICJ-UHFFFAOYSA-N
403.210388
[M+H]+
35
{ "formula": [ "C23O5H28", "C21O2H22", "C21O3H24", "C21OH20", "C10OH10", "C23O4H26", "C23O6H30", "C20OH22", "C12OH10", "C16OH14", "C19OH20", "C4O3H4", "C12OH12", "C17OH16", "C10O2H12", "C23O3H24", "C9OH10", "C19OH18", "C17OH18", "C11OH12"...
CCMSLIB00000004805
C22H30N6O4S
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
BNRNXUUZRGQAQC-UHFFFAOYSA-N
475.212201
[M+H]+
35
{ "formula": [ "C22N6O4SH30", "C22N6O4SH30", "C5N2H11", "C5N2H11", "C15N4O2H14", "C17N4O2H18", "C5N2H11", "C22N6O4SH30", "C15N4O3H14", "C9N6O4SH22", "C7N6O4SH16", "C15N4O2H14", "C13N4O2H9", "C6N6O3SH18", "C9N6O4SH24", "C5N6O4SH14", "C5N2O2SH10", ...
CCMSLIB00000004858
C25H28N6O7S3
CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1
AFZFFLVORLEPPO-UHFFFAOYSA-N
621.125
[M+H]+
35
{ "formula": [ "C9NOS2H5", "C8N4O3SH8", "C7N4OSH8", "C4N3SH3", "C7OS3H13", "C6N4SH5", "C6O6SH8", "C11N2OS2H8", "C5N3OSH5", "C11N2O2S2H6", "C15N5SH2", "C6S3H13", "C7N4OS2H6", "C4N3SH2", "C9NSH7", "C7N4O7H4", "C12N3O7H5", "C9N2SH8", "C6N2O4S3H1...
CCMSLIB00000004871
C38H69NO13
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O
AGOYDEPGAOXOCK-UHFFFAOYSA-N
748.48291
[M+H]+
35
{ "formula": [ "C38NO13H69", "C8NO2H15", "C37NO5H51", "C6NOH13", "C6O2H10", "C29NO9H51", "C16NO5H29", "C33O12H2", "C37NO12H65", "C33O5H45", "C31NO6H57", "C27NO7H17", "C36NO10H", "C7O2H10", "C9NOH19", "C38NO13H65", "C32NO8H62", "C21O5H32", "C3...
CCMSLIB00000004903
C10H10N4O2S
Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
SEEPANYCNGTZFQ-UHFFFAOYSA-N
251.059723
[M+H]+
35
{ "formula": [ "C10N4O2SH10", "C6NO2SH5", "C6NO2SH5", "C6NOH5", "C6NOH5", "C6NOH5", "C4N3O2SH3", "C10N4H8", "C10N4OSH8", "C10N4H8", "C10N4O2SH10", "C10N3H5", "C5N4O2H7", "C10N4H10", "C4N4H4", "C10N4H10", "C4N4OSH3", "C7N4O", "C9N3H7", "C2...
CCMSLIB00000004978
C10H12N2O4
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O
XNKLLVCARDGLGL-UHFFFAOYSA-N
225.086983
[M+H]+
35
{ "formula": [ "C5N2O2H6", "C5N2O2H6", "C5NO2H3", "C10N2O4H12", "C10N2O3H10", "C5N2OH4", "C6N2O4H4", "C5N2OH4", "C7NOH12", "C7NOH12", "C7NOH12", "C10N2O4H12", "C5N2O2H7" ], "formula_mass_no_adduct": [ 127.050203884, 127.050203884, 110.023654788, ...
CCMSLIB00000004999
C21H23NO
CN(C)C(CCOc1cccc2ccccc12)c1ccccc1
USRHYDPUVLEVMC-UHFFFAOYSA-N
306.185241
[M+H]+
35
{ "formula": [ "C19OH16", "C11OH8", "C10H8", "C21NOH23", "C10H6", "C13OH10", "C9H8", "C19OH16", "C9H8", "C13OH10", "C9H8", "C11OH8", "C9H6", "C12H10", "C10H8", "C17OH12", "C13OH10", "C10H6", "C13H8", "C12H8", "C17H10", "C10H8", ...
CCMSLIB00000005045
C26H32F2O7
CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
WJOHZNCJWYWUJD-UHFFFAOYSA-N
495.220612
[M+H]+
35
{ "formula": [ "C26O7H32F2", "C26O7H31F", "C26O7H30", "C21O4H20", "C26O5H24", "C24O3H22F2", "C24O3H20", "C18O4H20F2", "C20O2H18", "C20O6H23F", "C21O3H18", "C20O3H20", "C19O2H16", "C4O3H4", "C24O3H21F", "C25O3H27F2", "C18O3H17F", "C23O6H26F2", ...
CCMSLIB00000005052
C21H26O2
C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC
SIGSPDASOTUPFS-UHFFFAOYSA-N
311.200714
[M+H]+
35
{ "formula": [ "C7OH8", "C21O2H26", "C9OH10", "C7OH6", "C11H12", "C9OH8", "C10H10", "C9H10", "C10OH10", "C14OH16", "C8H8", "C13H14", "C10H8", "C11H10", "C11OH10", "C12H12", "C9H12", "C10H12", "C14H16", "C16OH22", "C12H16", "C8OH8"...
CCMSLIB00000005204
C16H20N4O3S
Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
NGBFQHCMQULJNZ-UHFFFAOYSA-N
349.133
[M+H]+
35
{ "formula": [ "C12N2H10", "C11N2H7", "C12N3O2SH13", "C5N2SH4", "C12N2H9", "C12N2OSH9", "C11N2OSH10", "C12N2O2SH10", "C4N4O3SH14", "C4N4O3SH13", "C11N2SH8", "C10N2SH10", "C4N4O2SH12", "C7NOH7", "C6N2SH4", "C11NH9", "C3N4O3SH12", "C10H8", "C12...
CCMSLIB00000005221
C24H31FO6
CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
YNDXUCZADRHECN-UHFFFAOYSA-N
435.218
[M+H]+
35
{ "formula": [ "C24O5H28", "C21O4H22", "C15OH16", "C18O4H21F", "C20O3H22", "C20O2H20", "C10OH10", "C16OH16", "C16OH14", "C21O5H24", "C19OH18", "C19O2H18", "C20OH18", "C17OH16", "C19OH20", "C12OH10", "C19O2H20", "C19OH16", "C18OH18", "C18O...
CCMSLIB00000005228
C24H31FO6
CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
YNDXUCZADRHECN-UHFFFAOYSA-N
435.217743
[M+H]+
35
{ "formula": [ "C24O6H31F", "C24O6H31F", "C24O6H30", "C21O4H22", "C21O6H29F", "C24O6H30", "C24O6H30", "C20O2H20", "C20O3H22", "C21O5H24", "C24O5H28", "C18O4H21F", "C16OH16", "C21O5H24", "C21O4H22", "C15OH16", "C21O4H22", "C9O6H18", "C18O6H23F...
CCMSLIB00000005310
C25H31NO6
CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
FBHSPRKOSMHSIF-UHFFFAOYSA-N
442.223022
[M+H]+
35
{ "formula": [ "C6NO3H7", "C6NO2H5", "C10OH10", "C20NO2H25", "C8OH8", "C23NO5H29", "C9OH10", "C16OH16", "C12OH10", "C11OH10", "C19OH20", "C7NO2H7", "C12OH12", "C9H10", "C21NO3H25", "C17OH18", "C5NO2H7", "C25NO6H31", "C8NO4H9", "C11OH12", ...
CCMSLIB00000005351
C23H30O6
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C
ITRJWOMZKQRYTA-UHFFFAOYSA-N
403.212219
[M+H]+
35
{ "formula": [ "C23O6H30", "C11OH14", "C21O4H26", "C21O3H24", "C21O5H28", "C19O2H22", "C4O3H4", "C21O2H22", "C19O3H24", "C8OH8", "C19OH20", "C23O5H28", "C20O3H24", "C19O2H24", "C11H12", "C20O2H24", "C20OH22", "C21O4H24", "C17OH18", "C17O2...
CCMSLIB00000005355
C23H30O6
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C
ITRJWOMZKQRYTA-UHFFFAOYSA-N
403.211515
[M+H]+
35
{ "formula": [ "C23O6H30", "C23O6H29", "C23O6H30", "C21O4H26", "C11OH14", "C21O3H24", "C21O5H28", "C23O5H28", "C4O3H4", "C19O2H22", "C21O2H22", "C11OH14", "C19OH22", "C8OH8", "C20O3H24", "C20OH22", "C17OH18", "C19O3H24", "C21O4H26", "C19O...
CCMSLIB00000005360
C21H26N2O7
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
UIAGMCDKSXEBJQ-UHFFFAOYSA-N
419.181278
[M+H]+
35
{ "formula": [ "C18N2O5H18", "C15N2O5H12", "C18N2O6H18", "C15NO3H12", "C15N2O4H10", "C15N2O4H11", "C12O6H13", "C15NO3H10", "C17N2O6H16", "C14NOH11", "C14NOH10", "C14NO2H12", "C19O6H16", "C18N2O7H20", "C13NH12", "C21O7H22", "C11NO5H13", "C14NOH12"...
CCMSLIB00000005468
C15H14O3
CC(C(=O)O)c1cccc(Oc2ccccc2)c1
RDJGLLICXDHJDY-UHFFFAOYSA-N
243.101
[M+H]+
35
{ "formula": [ "C14OH12", "C8OH6", "C14H10", "C8H7", "C8H6", "C13OH9", "C13H12", "C12H9", "C14H9", "C13OH8", "C11H8", "C12OH8", "C14OH10", "C13H10", "C10H8", "C12H8", "C14H8", "C7OH4", "C9OH7", "C13H8", "C9OH6", "C10H7", "C14H...
CCMSLIB00000005526
C24H40O4
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
RUDATBOHQWOJDD-UHFFFAOYSA-N
393.299936
[M+H]+
35
{ "formula": [ "C24O2H36", "C24O2H36", "C24O3H38", "C24OH34", "C24O3H38", "C24OH34", "C11O2H16", "C12H16", "C14O2H20", "C11H16", "C18O2H26", "C15H22", "C12O2H16", "C10H14", "C14H20", "C11H14", "C16H22", "C15H20", "C9H12", "C13O2H18", ...
CCMSLIB00000005601
C28H37FO7
CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
CIWBQSYVNNPZIQ-UHFFFAOYSA-N
505.26
[M+H]+
35
{ "formula": [ "C19OH18", "C10OH10", "C20OH22", "C12OH10", "C9H10", "C13OH12", "C22O2H22", "C18OH16", "C18O2H23F", "C17OH16", "C20OH19", "C12OH12", "C10OH12", "C10O2H14", "C9OH10", "C11OH10", "C16O2H18F", "C8O2H13F", "C17OH14", "C20OH15",...
CCMSLIB00000005606
C9H15N5O
N=c1nc(N2CCCCC2)cc(N)n1O
ZIMGGGWCDYVHOY-UHFFFAOYSA-N
210.134933
[M+H]+
35
{ "formula": [ "C7N5H9", "C9N5H14", "C4N4H5", "C6N4H8", "C9N5OH15", "C8N2OH9", "C8N2OH10", "C4N5H6", "C9N4H11", "C5N4H7", "C9N5H13", "C8N4H13", "C7N4H6", "C9N4OH12", "C7N4H8", "C6N3H7", "C8N4OH12", "C6N2H10", "C3N3OH5", "C8N5H14", "C7...
CCMSLIB00000005607
C9H15N5O
N=c1nc(N2CCCCC2)cc(N)n1O
ZIMGGGWCDYVHOY-UHFFFAOYSA-N
210.135
[M+H]+
35
{ "formula": [ "C4N4H5", "C7N5H9", "C6N4H8", "C6N3H7", "C7N4H6", "C6N5H7", "C6N2H4", "C5N3H5", "C4N4H4", "C6N3H5", "C7N5H7", "C8N5H11", "C7N4H8", "C5N4H7", "C9N5H13", "C4N5H6", "C7N5H8", "C6N5H9", "C7N4H4", "C7N4H10", "C7N2H6", "C...
CCMSLIB00000005648
C27H36N2O4
CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
FAEKWTJYAYMJKF-UHFFFAOYSA-N
453.274784
[M+H]+
35
{ "formula": [ "C27N2O4H36", "C16NH23", "C16NH23", "C27N2O4H36", "C11NH15", "C12NH15", "C16NH23", "C11NH15", "C11NH15", "C16NO4H21", "C10NH11", "C16NO4H21", "C12NH13", "C7NH7", "C8NH7", "C10O3H10", "C12NH15", "C14NH19", "C9NH9", "C11NH13"...
CCMSLIB00000005678
C16H14O3
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
DKYWVDODHFEZIM-UHFFFAOYSA-N
255.101571
[M+H]+
35
{ "formula": [ "C16O3H14", "C15OH12", "C7OH4", "C7OH4", "C15OH12", "C8H6", "C10O3H8", "C16O3H14", "C14OH9", "C9OH6", "C7OH4", "C13H9", "C9OH6", "C14OH9", "C10O3H8", "C13H8", "C15OH12", "C8OH8", "C9O2H8", "C14OH8", "C8H5", "C12H8",...
CCMSLIB00000005722
C12H15N3O2S
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
HXHWSAZORRCQMX-UHFFFAOYSA-N
266.096
[M+H]+
35
{ "formula": [ "C8N3OSH4", "C8N3OH4", "C11N3OSH11", "C12OH2", "C12OH3", "C6N2SH3", "C7N3H4", "C6N3H4", "C6N2H3", "C7N3OH4", "C6NSH2", "C9N3OSH5", "C9N3OSH6", "C6NSH3", "C8N3OH3", "C7NH4", "C6NSH4", "C11N3H4", "C7N2SH5", "C9OH5", "C8N3...
CCMSLIB00000005801
C18H19ClN4
CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1
ZUXABONWMNSFBN-UHFFFAOYSA-N
327.135986
[M+H]+
35
{ "formula": [ "C13N2H7", "C15N3H12Cl", "C13N2H7Cl", "C17N3H14Cl", "C13N2H6Cl", "C13N2H6", "C15N2H9", "C15N2H9Cl", "C14N3H9Cl", "C15N3H11", "C12NH6Cl", "C6NH2Cl", "C15N3H12", "C13N2H9Cl", "C16N4H5", "C15N4H4", "C12NH5", "C15N3H10Cl", "C14N2H9...
CCMSLIB00000005802
C25H38O5
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
RYMZZMVNJRMUDD-UHFFFAOYSA-N
419.279114
[M+H]+
35
{ "formula": [ "C15H18", "C19O2H24", "C17OH22", "C19O3H26", "C17H20", "C19OH22", "C13H16", "C15H20", "C19H20", "C7O3H10", "C25O5H38", "C7O2H8", "C18H22", "C12H14", "C7OH6", "C17H18", "C8H10", "C13H14", "C11H12", "C12O3H16", "C13H12", ...
CCMSLIB00000005803
C25H38O5
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
RYMZZMVNJRMUDD-UHFFFAOYSA-N
419.28
[M+H]+
35
{ "formula": [ "C15H18", "C13H16", "C17H20", "C17OH22", "C19O2H24", "C15H20", "C19OH22", "C18H22", "C19H20", "C12H14", "C17H18", "C13H14", "C8H10", "C11H12", "C12H12", "C13H12", "C19O3H26", "C11H10", "C12O2H14", "C7O2H8", "C16H22", ...
CCMSLIB00000005825
C18H20FN3O4
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
GSDSWSVVBLHKDQ-UHFFFAOYSA-N
362.1492
[M+H]+
35
{ "formula": [ "C14N2O2H13F", "C11N2O2H9F", "C11N2O2H7F", "C10N2O2H5F", "C9NO2H5F", "C14N2H8", "C16N2OH10", "C18N3O3H18F", "C11N3O3H9", "C9N2O2H5F", "C17N3O2H20F", "C11N2O2H6", "C14N2O2H12", "C9NO2H4F", "C14NO2H10F", "C11NH3", "C16N3O2H15F", "C15...
CCMSLIB00000005834
C23H23ClFNO5
COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C
JUZYLCPPVHEVSV-UHFFFAOYSA-N
448.133
[M+H]+
35
{ "formula": [ "C18NO3H11ClF", "C7H4ClF", "C15NOH8ClF", "C12NO3H7", "C23NO4H21ClF", "C17NO2H11ClF", "C17NOH11ClF", "C11NO2H5", "C11O3H10ClF", "C13O5H10ClF", "C18NH7", "C21OH7", "C16NOH11ClF", "C20O4H5F", "C5NO4H12Cl", "C7NO2H6F", "C18NO4H13ClF", ...
CCMSLIB00000005912
C24H32O4
CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C
RQZAXGRLVPAYTJ-UHFFFAOYSA-N
385.239
[M+H]+
35
{ "formula": [ "C17H19", "C16H16", "C19OH22", "C16H18", "C20OH25", "C14H14", "C12OH14", "C17H18", "C15H16", "C11H12", "C10H12", "C19H20", "C15H14", "C13OH14", "C12H12", "C13H12", "C11OH12", "C15H17", "C13H14", "C8H8", "C12H14", "C...
CCMSLIB00000005925
C29H53NO5
CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O
AHLBNYSZXLDEJQ-UHFFFAOYSA-N
496.40033
[M+H]+
35
{ "formula": [ "C22OH38", "C7NO3H13", "C22O2H40", "C29NO5H53", "C6NOH11", "C7NO2H11", "C11OH18", "C6NO2H13", "C22H36", "C14H24", "C15OH26", "C22O3H42", "C10H16", "C13H18", "C20NH36", "C21OH40", "C22NH42", "C8H14", "C17O5H7", "C23OH46", ...
CCMSLIB00000005959
C8H11NO4S2
O=C(O)CSCC(=O)NC1CCSC1=O
QGFORSXNKQLDNO-UHFFFAOYSA-N
250.019379
[M+H]+
35
{ "formula": [ "C7NO2S2H9", "C4NOSH7", "C8NO3S2H9", "C3O2SH4", "C8NO4S2H11", "C6NOS2H9", "C7NO3S2H11", "C5NOSH7", "C6NOSH7", "C7NO3SH9", "C4NSH7", "C4O3SH4", "C7NO2SH7", "C7NH", "C6NS2H7", "C4NO2SH5", "C7O4SH6", "C5NOSH5", "C5OS2H6", "C4N...
CCMSLIB00000006006
C10H16N6S
CN=C(NC#N)NCCSCc1nc[nH]c1C
AQIXAKUUQRKLND-UHFFFAOYSA-N
253.123337
[M+H]+
35
{ "formula": [ "C5N4SH10", "C10N6SH16", "C4N2SH8", "C9N4SH14", "C7N3SH13", "C3N2SH6", "C7N3H", "C9N5SH11", "C7N2SH10", "C4N3SH9", "C7N2H5", "C8N6H12", "C6N4SH10", "C6N6H2", "C5N4H8", "C8N4SH12", "C5N2SH8", "C5N3SH7", "C7N4H10", "C6N5H15" ...
CCMSLIB00000006049
C15H10O4
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
ZQSIJRDFPHDXIC-UHFFFAOYSA-N
255.065308
[M+H]+
35
{ "formula": [ "C15O4H10", "C13O2H10", "C7O3H4", "C14O3H10", "C13OH8", "C15O3H8", "C11OH8", "C12H8", "C8OH6", "C8O3H4", "C12OH10", "C9O2H4", "C10H8", "C14O2H8", "C12O2H7", "C14O2H10", "C8O2H4", "C12H7", "C9OH6", "C13O2H8", "C11H10", ...
CCMSLIB00000006094
C20H32N5O8P
CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
WOZSCQDILHKSGG-UHFFFAOYSA-N
502.207
[M+H]+
35
{ "formula": [ "C8N5PO3H10", "C8N5OH9", "C8N5PO4H12", "C7N5PO2H8", "C7N5H7", "C12N4O2H5", "C17N4O5H17", "C8NPO8H16", "C17N4O4H15", "C5N5H5", "C15O7H17", "C10N4O2H3", "C8N5H9", "C7NO6H13", "C5O4H10", "C18N5PO6H28", "C13N4O4H7", "C17NOH4", "C4N...
CCMSLIB00000006190
C21H24FN3O4
COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
FABPRXSRWADJSP-UHFFFAOYSA-N
402.182361
[M+H]+
35
{ "formula": [ "C21N3O4H24F", "C21N3O4H24F", "C21N3O3H22F", "C20N3O2H24F", "C13N2O3H8F", "C21N3O3H22F", "C21N3O3H22F", "C19N3O2H19F", "C7NH11", "C18N3O4H22F", "C14N2O2H13F", "C21N3O3H21", "C15NH7", "C17N2O2H14F", "C7NH11", "C11N2O2H8F", "C13N2O2H9F",...
CCMSLIB00000006202
C18H18ClNS
CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21
WSPOMRSOLSGNFJ-UHFFFAOYSA-N
316.092
[M+H]+
35
{ "formula": [ "C13SH7Cl", "C15SH8", "C16SH10", "C14SH9", "C16SH9", "C16H10Cl", "C16H10", "C14SH9Cl", "C16H9", "C15SH7Cl", "C15SH8Cl", "C16SH11Cl", "C13SH7", "C10H7", "C13H8", "C14SH8", "C13H7Cl", "C10H6Cl", "C13SH6", "C9H6", "C9H5Cl"...
CCMSLIB00000006264
C7H6ClN3O4S2
NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O
JBMKAUGHUNFTOL-UHFFFAOYSA-N
295.95636
[M+H]+
35
{ "formula": [ "C7N2O4S2H3Cl", "C7N3O4S2H6Cl", "C6N2O2SH5Cl", "C7N2O2SH3Cl", "C6N2O3SH5Cl", "C7NO4S2H4", "C6NO3SH2Cl", "C6N2O4S2H5Cl", "C7N3O3S2H4", "C4N3O4H2", "C6NO2SH2Cl", "C6NO2H2Cl", "C6NOH2Cl", "C3O3H4Cl", "C3O4SH2Cl", "N2O4S2H3", "C3SHCl", ...
CCMSLIB00000006290
C37H67NO13
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
ULGZDMOVFRHVEP-UHFFFAOYSA-N
734.46814
[M+H]+
35
{ "formula": [ "C37NO13H67", "C29NO10H53", "C8NO2H15", "C26O12H53", "C37NO12H65", "C7O2H10", "C26O11H51", "C26O10H49", "C6NOH13", "C16NO5H29", "C37NO11H63", "C8OH10", "C5NO2H9", "C6O2H10", "C31O12H12", "C20NO7H34", "C26NO8H45", "C6O2H8", "C28...
CCMSLIB00000006406
C21H25N3O2S
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
URKOMYMAXPYINW-UHFFFAOYSA-N
384.174024
[M+H]+
35
{ "formula": [ "C21N3O2SH25", "C18N2H9", "C13OSH17", "C15N2SH12", "C18N2H9", "C15N2H12", "C8N3O2SH8", "C15OSH19", "C18N2H9", "C20N2H11", "C13NSH7", "C15N2SH12", "C20N2H11", "C8NO2H15", "C15N2SH12", "C17N2H14", "C9SH18", "C13OSH17", "C17N2SH14...
CCMSLIB00000006412
C18H20N2
CN1CCN2c3ccccc3Cc3ccccc3C2C1
UEQUQVLFIPOEMF-UHFFFAOYSA-N
265.169925
[M+H]+
35
{ "formula": [ "C18N2H20", "C18N2H20", "C15NH13", "C18N2H18", "C14NH10", "C8NH7", "C15NH13", "C15NH13", "C9H6", "C16NH15", "C8NH7", "C9H8", "C10NH9", "C7NH7", "C8NH9", "C10NH11", "C9NH7", "C8H8", "C17N2H17", "C17NH15", "C10N2H12", ...
CCMSLIB00000006500
C17H16ClNO
CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
VSWBSWWIRNCQIJ-UHFFFAOYSA-N
286.1008
[M+H]+
35
{ "formula": [ "C17NOH16Cl", "C14OH9Cl", "C13H9Cl", "C13OH7Cl", "C16OH11Cl", "C13NH14Cl", "C13H9", "C16OH13Cl", "C16OH10", "C14OH9", "C13H8", "C16NOH13Cl", "C10NH9", "C7OH5Cl", "C15H11Cl", "C15H11", "C10H8", "C10NH10Cl", "C16NOH13", "C4NH...
CCMSLIB00000006519
C17H19ClN2S
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
ZPEIMTDSQAKGNT-UHFFFAOYSA-N
319.104
[M+H]+
35
{ "formula": [ "C13NH8Cl", "C13NSH8Cl", "C13NSH8", "C15NSH12", "C13NH6Cl", "C12NSH7Cl", "C12NSH7", "C15NH11", "C14NSH9", "C15NSH11", "C13NSH7", "C15NH10Cl", "C12NH7Cl", "C9H8", "C12NH8", "C7NH7", "C9NH7", "C13NH8", "C12H7", "C15NH9", ...
CCMSLIB00000006521
C22H23ClN2O2
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
JCCNYMKQOSZNPW-UHFFFAOYSA-N
383.152082
[M+H]+
35
{ "formula": [ "C22N2O2H23Cl", "C20N2OH17Cl", "C17NH13Cl", "C19NH16Cl", "C19NH16", "C18NH16Cl", "C18NH15Cl", "C21N2H23Cl", "C20N2O2H19Cl", "C19NH14", "C17NH12Cl", "C18NH14Cl", "C18NH13Cl", "C20N2OH17", "C19N2H19Cl", "C19N2OH14Cl", "C19NH14Cl", "C...
CCMSLIB00000007048
C11H18N2O2
CC(C)CC1NC(=O)C2CCCN2C1=O
SZJNCZMRZAUNQT-UHFFFAOYSA-N
211.144028
[M+H]+
35
{ "formula": [ "C11N2O2H18", "C4NH7", "C5NH11", "C10N2OH18", "C6NOH11", "C2OH4", "C4O2H8", "C6N2OH10", "C9NH15", "C5NOH7", "C9N2H18", "C6NH7", "C9NH10", "C3NOH5", "C8N2OH10", "C11OH18", "C7NH8", "C3OH6", "C11N2O2H17", "C10NOH15", "C6N...
CCMSLIB00000007053
C31H45N3O4S
CC(C=CC(C)=CC1Cc2nc(cs2)C(C)CC(N)CC(=O)OC(C)CC(C)=CC=CC(=O)O1)=CCN(C)C
DSPNTLCJTJBXTD-UHFFFAOYSA-N
556.320354
[M+H]+
35
{ "formula": [ "C12NH17", "C20NO2SH23", "C29N2O4SH38", "C31N3O4SH45", "C20N2O2SH26", "C13NH15", "C10H10", "C8H10", "C29NO4SH35", "C9NO2SH11", "C11H12", "C18N2SH22", "C16NSH17", "C18NO2SH21", "C14N2H20", "C3NH7", "C17O4SH23", "C8O3H17", "C8NO2...
CCMSLIB00000007075
C19H30NO2
O=CCCCCCCCc1cccc[n+]1CCCCCC=O
SGNVZIXACLYNAJ-UHFFFAOYSA-N
305.234931
[M+H]+
35
{ "formula": [ "C19NO2H29", "C12NOH15", "C13NOH17", "C7NH7", "C19NOH27", "C12NOH17", "C12NH17", "C11NH15", "C10NH13", "C18NH27", "C8NH9", "C14NOH19", "C13NO2H17", "C9NH11", "C19NO2H30", "C10NH11", "C8NH7", "C8NH8", "C9NH9", "C19NH25", ...
CCMSLIB00000007120
C16H17N3O2
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12
RYFZBPVMVYTEKZ-UHFFFAOYSA-N
284.139353
[M+H]+
35
{ "formula": [ "C16N3O2H17", "C4N3O2H7", "C4N3O2H9", "C4N3O2H8", "C11NOH7", "C16N3O2H16", "C7N2O2H8", "C3N3O2H7", "C15NO2H16", "C10N2H10", "C6N2OH8", "C7N2O2H10", "C5N2OH10", "C4N3O2H10", "C15N2OH14", "C15N3OH4", "C6N3O2H7", "C16N2O2H14", "C8...
CCMSLIB00000007121
C16H17N3O2
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12
RYFZBPVMVYTEKZ-UHFFFAOYSA-N
284.139
[M+H]+
35
{ "formula": [ "C4N3O2H7", "C16N3O2H17", "C4N3O2H8", "C11NOH7", "C9NH9", "C7N2O2H8", "C10N2H10", "C6N2OH8", "C5N2OH10", "C7N2O2H10", "C8NH7", "C15N3OH5", "C4N3O2H10", "C16N2OH6", "C15NO2H16", "C15N2OH14", "C16N2O2H14", "C12N2H12", "C8H6", ...
CCMSLIB00000007138
C14H16N2O3
O=C1NC(Cc2ccc(O)cc2)C(=O)N2CCCC12
LSGOTAXPWMCUCK-UHFFFAOYSA-N
261.123
[M+H]+
35
{ "formula": [ "C8NOH9", "C7OH6", "C7N2O2H10", "C7N2O2H9", "C13N2O2H16", "C9O2H6", "C12NOH13", "C5N2OH8", "C5N2O2H4", "C9NOH7", "C8OH6", "C12O2H", "C7N2O2H8", "C6O3H9", "C13O2H11", "C11H12", "C3NO3H3", "C7O3H", "C10N2O2H16", "C13NOH14", ...
CCMSLIB00000068218
C16H21NO3
CC(C)C(=O)N1C(=O)OC(C)(C)C1Cc1ccccc1
AOYVKXINNGYRMC-UHFFFAOYSA-N
276.15942
[M+H]+
35
{ "formula": [ "C12NO2H15", "C11H12", "C15NOH21", "C16NO3H21", "C11NH15", "C12NO2H16", "C11H13", "C11OH14", "C8O3H18", "C8H8", "C9H8", "C9H10", "C4O3H9", "C10H9", "C16H15", "C11H10", "C12O3H21", "C12NOH14", "C5NO3H9", "C9H6", "C12NOH1...
CCMSLIB00000070245
C44H71N5O10S3
CCCC(C)C(O)C(C)C1OC(=O)C(C(C)O)NC(=O)C(C(C)C)OC(=O)C(C)C(O)C(C(C)CC)NC(=O)C2(C)CSC(=N2)C2(C)CSC(=N2)c2csc(n2)CC(OC)C1C
AJORQYDPWJZVAU-UHFFFAOYSA-N
926.445312
[M+H]+
35
{ "formula": [ "C44N5O10S3H71", "C44N5O9S3H69", "C43N5O8S3H65", "C42N2O9S2H53", "C44N5O9S3H70", "C37NO6S3H56", "C36N5O9S2H45", "C27NO9SH38", "C19N2O6H24", "C43N5O8S3H66", "C43N5O9S3H67", "C31N3O6S3H56", "C43N5O10S2H69", "C21N2O2S2H32", "C43N2O10S2H57", "...
CCMSLIB00000070246
C42H72O16
CCC1CC2CC(OC3OCC(OC)C(OC)C3OC)C(C)(C)C(CC(=O)OC(CC)CC3CC(OC4OCC(OC)C(OC)C4OC)C(C)(C)C(CC(=O)O1)O3)O2
DLSUXMZHOIJLGM-UHFFFAOYSA-N
833.489313
[M+H]+
35
{ "formula": [ "C7O3H10", "C26O8H44", "C8O4H14", "C33O3H41", "C26O7H42", "C6O2H6", "C34O12H58", "C13O2H18", "C13O4H22", "C22O11H46", "C5O2H6", "C13O3H20", "C6O2H10", "C10H16", "C13O4H23", "C34O12H59", "C41O6H52", "O14H2", "C26O6H40", "C16...
CCMSLIB00000070256
C37H62N4O7S3
CCCC(C)C(O)C(C)C(O)C(C)C(Cc1nc(C2=NC(C)(C3=NC(C)(C(=O)NC(C(C)CC)C(O)C(C)C(=O)OCC)CS3)CS2)cs1)OC
STGNMXQTWDOGSE-UHFFFAOYSA-N
771.384399
[M+H]+
35
{ "formula": [ "C37N4O7S3H62", "C11N4O7SH26", "C20N2OS2H28", "C33N3O7S3H56", "C33N4O4S2H40", "C9N2O2H3", "C37N3O4S3H60", "C35N4O5S2H54", "C37N4O6S3H60", "C37N4O5S3H58", "C28NO6S3H40", "C15N4O3S2H29", "C18NO5S2H34", "C34N4O5S2H44", "C35N3O7SH50", "C14N2S2...
CCMSLIB00000070258
C45H73N5O10S3
CCCC(C)C(O)C(C)C1OC(=O)C(C(C)O)NC(=O)C(C(C)CC)OC(=O)C(C)C(O)C(C(C)CC)NC(=O)C2(C)CSC(=N2)C2(C)CSC(=N2)c2csc(n2)CC(OC)C1C
KNGPFNUOXXLKCN-UHFFFAOYSA-N
940.459233
[M+H]+
35
{ "formula": [ "C45N5O10S3H73", "C45N5O9S3H71", "C44N5O8S3H67", "C38N5O8S3H57", "C45N5O9S3H72", "C20N2O7H28", "C34N5O9S3H51", "C20N2OS2H28", "C45N3O9S3H68", "C35N4O5S3H54", "C44N5O9S3H69", "C44N5O10S2H71", "C31NO4S2H38", "C12N4O2S3H30", "C40NO5S2H50", "C...
CCMSLIB00000070260
C36H53N3O9
CCCC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)C2CCCN2C(=O)C(Cc2ccccc2)OC(=O)C(C)OC(=O)C1(C)C
QXWOTWUQMDHDCF-UHFFFAOYSA-N
672.385193
[M+H]+
35
{ "formula": [ "C36N3O9H53", "C14NO2H13", "C11O3H16", "C34H36", "C34N3O4H40", "C9N3O4H14", "C34N3O4H41", "C16NO7H26", "C26N2OH36", "C31N2O8H44", "C29N2O2H37", "C11N2O8H24", "C8O5H17", "C35N2O7H41", "C9OH6", "C5N3O2H8", "C9O6H10", "C18N3O4H23", ...
CCMSLIB00000070265
C25H45N3O6S
CCCCCC(=O)NC(C(=O)NC(CCS(C)=O)C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)C
KLYPRXGLYCCNGZ-UHFFFAOYSA-N
516.310184
[M+H]+
35
{ "formula": [ "C17N3OSH24", "C19N3OSH26", "C25N3O6SH45", "C17N3SH22", "C17N2O4H23", "C13N2O3H22", "C24N3O5H41", "C19N2O4H25", "C11NO2H19", "C13N2O2H20", "C14NO6H23", "C10NOH19", "C9NOH15", "C13N2OH18", "C18O5H24", "C25N2O3SH44", "C18N3O4H24", "C...
CCMSLIB00000070270
C43H63N7O8S
C=CC(C)(C)OCC1NC(=O)C(C(C)OC(C)(C)C=C)NC(=O)C2CSC(=N2)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C(C)CC)NC1=O
UTERRJKSLJLXTA-UHFFFAOYSA-N
838.453159
[M+H]+
35
{ "formula": [ "C43N7O8SH63", "C41N7O8H51", "C41N5O6H43", "C42N6O6SH54", "C37N4O8H45", "C43N7O3H40", "C42N6O6SH55", "C40O3SH42", "C24N5O5SH29", "C30N6O3H25", "C21N4O3SH24", "C36N7O4H36", "C22NO4SH28", "C39N3O2SH38", "C30N3O3H23", "C20O8SH30", "C39N7O...
CCMSLIB00000070278
C27H40O5
CC(=O)OC1CC2C3(C)CCCC(C)(C)C3CCC2(C)C2CC=C3C(=O)OC(O)C3C12C
VLFJWLVMFJQJEU-UHFFFAOYSA-N
445.294851
[M+H]+
35
{ "formula": [ "C25O2H34", "C25O2H35", "C25O3H36", "C25O3H37", "C14H22", "C11H16", "C21O5H36", "C13O2H14", "C16O2H18", "C10H16", "C10O2H8", "C11O2H10", "C18O3H24", "C12H18", "C25O3H38", "C15O2H16", "C11H10", "C24O2H34", "C9H14", "C12H20",...
CCMSLIB00000070283
C27H38O4
CC1=CC(=O)C(=O)C2=C1OC1(C2)C(C)CCC2C3(C)CCC(O)C(C)(C)C3CCC21C
LLWMPGSQZXZZAE-UHFFFAOYSA-N
427.285736
[M+H]+
35
{ "formula": [ "C8O3H8", "C27O3H36", "C27O4H38", "C19OH30", "C19H28", "C27O3H37", "C11O3H12", "C10O3H10", "C19OH28", "C15H22", "C19H29", "C9H14", "C8H10", "C12O3H12", "C14H18", "C12H18", "C9H10", "C11H16", "C13O3H14", "C13H18", "C11H1...
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MS-GPT NPLIB1 benchmark data

This repository contains the NPLIB1 benchmark files released with MS-GPT: Rethinking MS/MS De Novo Structure Elucidation as Spectrum-Induced Posterior Querying of a Molecule-Language Model.

Provenance and attribution

These files are mirrored from the authors' released MS-GPT asset bundle with their explicit authorization.

These are MS-GPT's preprocessed files derived from the public NPLIB1 benchmark released with the CANOPUS paper; associated public training data are available from Zenodo. NPLIB1 incorporates spectra from public sources including GNPS and MassBank. Because no single explicit license covering the combined upstream dataset was identified, this repository remains marked other; the original source terms and attribution continue to apply.
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