ACCESSION: MSBNK-UFZ-WANA016211C9CFPH
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Diazepam
CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃ClN₂O
CH$EXACT_MASS: 284.071640716
CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
CH$LINK: CAS 439-14-5
CH$LINK: CHEBI 49575
CH$LINK: KEGG C06948
CH$LINK: PUBCHEM CID:3016
CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2908
CH$LINK: COMPTOX DTXSID4020406

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.925 min

MS$FOCUSED_ION: BASE_PEAK 372.2332
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32794984
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 3.11.2

PK$SPLASH: splash10-000i-0190000000-8980db67744e26413d50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.62
  105.0335 C7H5O+ 2 105.0335 0.24
  147.068 C9H9NO+ 2 147.0679 0.88
  154.0418 C8H9ClN+ 2 154.0418 0.18
  167.0134 C8H6ClNO+ 1 167.0132 1.06
  172.0634 C10H8N2O+ 1 172.0631 1.73
  179.037 C9H8ClN2+ 2 179.0371 -0.1
  180.0211 C9H7ClNO+ 1 180.0211 0.28
  182.0368 C9H9ClNO+ 1 182.0367 0.3
  193.0887 C14H11N+ 1 193.0886 0.55
  207.0324 C10H8ClN2O+ 1 207.032 1.93
  221.1073 C15H13N2+ 1 221.1073 0.02
  222.1152 C15H14N2+ 1 222.1151 0.3
  227.0496 C14H10ClN+ 1 227.0496 -0.06
  228.0575 C14H11ClN+ 1 228.0575 0.35
  230.0733 C14H13ClN+ 1 230.0731 0.89
  241.0529 C14H10ClN2+ 1 241.0527 0.95
  255.0679 C15H12ClN2+ 1 255.0684 -1.58
  256.0768 C15H13ClN2+ 1 256.0762 2.61
  257.0841 C15H14ClN2+ 1 257.084 0.29
  285.079 C16H14ClN2O+ 1 285.0789 0.12
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  91.0543 29809 4
  105.0335 115252.3 18
  147.068 8465 1
  154.0418 475167.2 76
  167.0134 12248.2 1
  172.0634 16045.3 2
  179.037 28775.9 4
  180.0211 39810.3 6
  182.0368 184908.2 29
  193.0887 96001.6 15
  207.0324 16980.4 2
  221.1073 17910.4 2
  222.1152 209106.3 33
  227.0496 8057.3 1
  228.0575 261258.8 41
  230.0733 8737.3 1
  241.0529 16040.5 2
  255.0679 15009 2
  256.0768 7969.3 1
  257.0841 635327.9 101
  285.079 6231260 999
//