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example_spectrum_searched_csu-ms2-db.msp

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+PRECURSOR_MZ: 336.1735
+CHARGE: 1
+FEATURE_ID: 9
+SCANS: 11826
+MSLEVEL: 2
+MERGED_STATS: 24 / 24 (0 removed due to low quality, 0 removed due to low cosine).
+CASMI_ID: 9
+OLD_FEAT_ID: 11826
+RETENTION_TIME: 204.861
+NUM PEAKS: 38
+50.2834     340000.0
+56.0497     3000000.0
+57.0577     110000.0
+58.058      9000000.0
+58.0653     610000000.0
+58.0729     10000000.0
+72.0808     340000.0
+72.7762     540000.0
+72.7803     180000.0
+115.0545    100000.0
+128.062     110000.0
+129.0697    410000.0
+130.065     6300000.0
+130.0763    200000.0
+142.065     950000.0
+143.0727    1400000.0
+144.0807    660000.0
+154.065     200000.0
+156.0806    50000000.0
+157.0751    290000.0
+157.0884    96000000.0
+157.1196    280000.0
+157.1273    170000.0
+158.0812    190000.0
+158.0963    50000000.0
+158.1096    150000.0
+170.0961    590000.0
+172.0755    480000.0
+172.112     2300000.0
+201.1384    36000000.0
+220.0652    87000.0
+220.0872    82000.0
+227.1543    220000.0
+291.0766    150000.0
+291.0868    260000.0
+291.1158    63000000.0
+336.1736    9200000.0
+336.2204    190000.0
+

user-defined structure file for spectrum1.csv

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+SMILES,inchikey
+CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,WKEMJKQOLOHJLZ
+CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,AMKVXSZCKVJAGH
+CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12,MLEBFEHOJICQQS
+C=CCN1C(=O)c2cccc3c(N4CCN(C)CC4)ccc(c23)C1=O,BRYFXSHNOHUURB
+CC(N)=C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O,AFOUSJMOYMLOPA
+COc1ccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1,CWHFENCDPWUVOE
+C=CC(C)(C)c1[nH]c2ccccc2c1/C=c1\[nH]c(=O)/c(=C/C)[nH]c1=O,NZJGQSUIQDSMTO
+O=CN1CCN(c2ccc(CC3C(=O)Nc4ccccc43)cc2)CC1,AZGZGRJOCKSSHA
+CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1,GOVYBPLHWIEHEJ
+O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1,BYQFWIOGPFHXFV
+c1ccc(Oc2ccc(-c3cc(CN4CCOCC4)[nH]n3)cc2)cc1,VYVNAJNUWNGZOF
+CNc1ccc(C2CCN3Cc4ccccc4N=C23)cc1C(=O)OC,UYHHGHQLVKQIQK
+CN(C)C(Cc1ccccc1)c1ncc(C(=O)c2ccccc2N)o1,NRJOOMIJSJOZAW
+Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1,WGZOTBUYUFBEPZ
+COc1cccc2c(=O)n3c(nc12)C(c1ccccc1N(C)C)CC3,VCUMKFKKKDCQKO
+NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3[O-])cc2c1,CFSQPEBVGUSQII