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MSBNK-CASMI_2016-SM860002.txt
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ACCESSION: MSBNK-CASMI_2016-SM860002
RECORD_TITLE: Lorazepam; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8600
CH$NAME: Lorazepam
CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H10Cl2N2O2
CH$EXACT_MASS: 320.01193
CH$SMILES: OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O
CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
CH$LINK: CAS 846-49-1
CH$LINK: CHEBI 116959
CH$LINK: KEGG D00365
CH$LINK: PUBCHEM CID:3958
CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3821
CH$LINK: COMPTOX DTXSID7023225
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.410 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 321.0191
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00b9-0196000000-2e53b39b27c66ec73fd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0573 C6H7N+ 1 93.0573 -0.01
128.0262 C6H7ClN+ 2 128.0262 0
130.04 C7H4N3+ 1 130.04 0.09
138.0105 C7H5ClN+ 2 138.0105 -0.3
153.0214 C7H6ClN2+ 2 153.0214 -0.19
156.0211 C7H7ClNO+ 3 156.0211 0.32
163.0057 C8H4ClN2+ 2 163.0058 -0.34
166.0053 C8H5ClNO+ 3 166.0054 -0.42
177.0578 C13H7N+ 1 177.0573 2.58
181.0163 C8H6ClN2O+ 2 181.0163 -0.24
194.0839 C13H10N2+ 1 194.0838 0.4
205.0761 C14H9N2+ 1 205.076 0.16
214.0421 C13H9ClN+ 1 214.0418 1.16
229.0527 C13H10ClN2+ 1 229.0527 0.17
239.037 C14H8ClN2+ 1 239.0371 -0.18
240.0446 C14H9ClN2+ 1 240.0449 -1.17
241.0292 C11H11Cl2N2+ 2 241.0294 -0.67
248.003 C13H8Cl2N+ 1 248.0028 0.84
250.0188 C13H10Cl2N+ 1 250.0185 1.19
257.0477 C14H10ClN2O+ 1 257.0476 0.26
263.0136 C13H9Cl2N2+ 1 263.0137 -0.45
265.0294 C13H11Cl2N2+ 1 265.0294 0.17
274.0057 C14H8Cl2N2+ 1 274.0059 -0.72
275.0137 C14H9Cl2N2+ 1 275.0137 -0.08
275.9981 C14H8Cl2NO+ 1 275.9977 1.23
291.009 C14H9Cl2N2O+ 1 291.0086 1.39
292.0164 C14H10Cl2N2O+ 1 292.0165 -0.22
303.0087 C15H9Cl2N2O+ 1 303.0086 0.21
321.0193 C15H11Cl2N2O2+ 1 321.0192 0.19
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
93.0573 1074436.2 10
128.0262 2185049.8 20
130.04 230003.3 2
138.0105 5844770 54
153.0214 724918.9 6
156.0211 294273 2
163.0057 6730092.5 63
166.0053 1043617.9 9
177.0578 190161.8 1
181.0163 194750.4 1
194.0839 1818468.1 17
205.0761 764813.7 7
214.0421 241790.6 2
229.0527 31139828 292
239.037 2313120.5 21
240.0446 196621.6 1
241.0292 442118.6 4
248.003 248309.2 2
250.0188 630794.4 5
257.0477 544461.8 5
263.0136 315213.1 2
265.0294 2408221.5 22
274.0057 137641.4 1
275.0137 106303720 999
275.9981 517170.2 4
291.009 494715.3 4
292.0164 251294.6 2
303.0087 33311318 313
321.0193 69756608 655
//