ACCESSION: EA262610
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; 45%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2626
CH$NAME: Diazepam
CH$NAME: 7-chloranyl-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13ClN2O
CH$EXACT_MASS: 284.0716
CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
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$LINK: CHEMSPIDER 2908
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 285.0798
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0287 1 C2H4NO+ 58.0287 -0.35
  91.0542 1 C7H7+ 91.0542 -0.07
  105.0335 1 C7H5O+ 105.0335 -0.11
  116.0495 1 C8H6N+ 116.0495 0.47
  141.034 1 C7H8ClN+ 141.034 0.37
  147.0677 1 C9H9NO+ 147.0679 -0.85
  154.0418 1 C8H9ClN+ 154.0418 0.04
  167.0135 1 C8H6ClNO+ 167.0132 1.3
  172.0632 1 C10H8N2O+ 172.0631 0.27
  179.0369 1 C9H8ClN2+ 179.0371 -1.07
  180.0212 1 C9H7ClNO+ 180.0211 0.62
  182.0368 1 C9H9ClNO+ 182.0367 0.18
  193.0886 1 C14H11N+ 193.0886 0.15
  207.0318 1 C10H8ClN2O+ 207.032 -0.9
  216.0574 1 C13H11ClN+ 216.0575 -0.02
  221.1071 1 C15H13N2+ 221.1073 -0.79
  222.1151 1 C15H14N2+ 222.1151 -0.09
  226.0413 1 C14H9ClN+ 226.0418 -2.36
  227.0493 1 C14H10ClN+ 227.0496 -1.58
  228.0574 1 C14H11ClN+ 228.0575 -0.19
  230.0735 1 C14H13ClN+ 230.0731 1.85
  241.0526 1 C14H10ClN2+ 241.0527 -0.59
  243.0681 1 C14H12ClN2+ 243.0684 -0.87
  255.0683 1 C15H12ClN2+ 255.0684 -0.28
  256.0764 1 C15H13ClN2+ 256.0762 0.99
  257.0839 1 C15H14ClN2+ 257.084 -0.24
  285.0791 1 C16H14ClN2O+ 285.0789 0.64
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.0287 2197.6 1
  91.0542 13574.4 12
  105.0335 23092.8 20
  116.0495 2411.1 2
  141.034 3859.1 3
  147.0677 5842.7 5
  154.0418 167335.1 147
  167.0135 9340 8
  172.0632 13093.6 11
  179.0369 12943.2 11
  180.0212 15953.1 14
  182.0368 52301.8 46
  193.0886 66827.7 59
  207.0318 5255.8 4
  216.0574 5587.7 4
  221.1071 12364.2 10
  222.1151 107919.8 95
  226.0413 3613.7 3
  227.0493 6883.3 6
  228.0574 114688 101
  230.0735 4246.7 3
  241.0526 15116.9 13
  243.0681 3164.7 2
  255.0683 14629.4 12
  256.0764 2241.6 1
  257.0839 233483.4 206
  285.0791 1130047.2 999
