ACCESSION: MSBNK-CASMI_2016-SM860402
RECORD_TITLE: Oxazepam; 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 8604
CH$NAME: Oxazepam
CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11ClN2O2
CH$EXACT_MASS: 286.05091
CH$SMILES: OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
CH$LINK: CAS
604-75-1
CH$LINK: CHEBI
7823
CH$LINK: KEGG
C07359
CH$LINK: PUBCHEM
CID:4616
CH$LINK: INCHIKEY
ADIMAYPTOBDMTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4455
CH$LINK: COMPTOX
DTXSID1021087
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 10.259 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 287.0578
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582
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$SPLASH: splash10-00ko-0190000000-28e03cc6951a989a43bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 0.24
93.0573 C6H7N+ 1 93.0573 -0.42
95.0491 C6H7O+ 1 95.0491 -0.29
104.0494 C7H6N+ 1 104.0495 -0.37
118.0525 C7H6N2+ 1 118.0525 -0.38
128.0261 C6H7ClN+ 2 128.0262 -0.35
138.0105 C7H5ClN+ 2 138.0105 -0.19
153.0213 C7H6ClN2+ 2 153.0214 -0.39
156.0209 C7H7ClNO+ 2 156.0211 -0.76
163.0057 C8H4ClN2+ 2 163.0058 -0.53
166.0054 C8H5ClNO+ 2 166.0054 -0.33
181.0163 C8H6ClN2O+ 2 181.0163 -0.07
195.032 C9H8ClN2O+ 2 195.032 0.03
195.0916 C13H11N2+ 1 195.0917 -0.28
205.0753 C14H9N2+ 1 205.076 -3.71
206.0841 C14H10N2+ 1 206.0838 1
207.0678 C14H9NO+ 2 207.0679 -0.36
214.0416 C13H9ClN+ 1 214.0418 -0.84
216.0577 C13H11ClN+ 1 216.0575 1.27
229.0525 C13H10ClN2+ 1 229.0527 -0.83
231.0683 C13H12ClN2+ 1 231.0684 -0.11
239.0368 C14H8ClN2+ 1 239.0371 -0.95
241.0526 C14H10ClN2+ 1 241.0527 -0.45
242.0363 C14H9ClNO+ 1 242.0367 -1.78
257.0477 C14H10ClN2O+ 1 257.0476 0.5
258.0545 C14H11ClN2O+ 1 258.0554 -3.56
259.0631 C14H12ClN2O+ 1 259.0633 -0.64
269.0475 C15H10ClN2O+ 1 269.0476 -0.31
287.0581 C15H12ClN2O2+ 1 287.0582 -0.24
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
79.0542 198185.3 1
93.0573 2916301.2 23
95.0491 210557.4 1
104.0494 18118416 145
118.0525 333569.5 2
128.0261 8077756.5 64
138.0105 1146606 9
153.0213 3947526 31
156.0209 1033496.3 8
163.0057 4915867.5 39
166.0054 3547516.5 28
181.0163 251965.5 2
195.032 164624.4 1
195.0916 718898.7 5
205.0753 397547.2 3
206.0841 167723.4 1
207.0678 845143.9 6
214.0416 451760.6 3
216.0577 605956.2 4
229.0525 684853 5
231.0683 14296276 114
239.0368 202887.2 1
241.0526 124241744 999
242.0363 1260192.5 10
257.0477 1380727.6 11
258.0545 345754.2 2
259.0631 185925.4 1
269.0475 64704528 520
287.0581 94412696 759
//
