ACCESSION: MSBNK-Eawag-EA262610
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER 2908
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000i-0290000000-0c2338f41998da54e8c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.35
  91.0542 C7H7+ 1 91.0542 -0.07
  105.0335 C7H5O+ 2 105.0335 -0.11
  116.0495 C8H6N+ 1 116.0495 0.47
  141.034 C7H8ClN+ 2 141.034 0.37
  147.0677 C9H9NO+ 2 147.0679 -0.85
  154.0418 C8H9ClN+ 2 154.0418 0.04
  167.0135 C8H6ClNO+ 1 167.0132 1.3
  172.0632 C10H8N2O+ 1 172.0631 0.27
  179.0369 C9H8ClN2+ 2 179.0371 -1.07
  180.0212 C9H7ClNO+ 1 180.0211 0.62
  182.0368 C9H9ClNO+ 1 182.0367 0.18
  193.0886 C14H11N+ 1 193.0886 0.15
  207.0318 C10H8ClN2O+ 1 207.032 -0.9
  216.0574 C13H11ClN+ 2 216.0575 -0.02
  221.1071 C15H13N2+ 1 221.1073 -0.79
  222.1151 C15H14N2+ 1 222.1151 -0.09
  226.0413 C14H9ClN+ 1 226.0418 -2.36
  227.0493 C14H10ClN+ 1 227.0496 -1.58
  228.0574 C14H11ClN+ 1 228.0575 -0.19
  230.0735 C14H13ClN+ 1 230.0731 1.85
  241.0526 C14H10ClN2+ 1 241.0527 -0.59
  243.0681 C14H12ClN2+ 1 243.0684 -0.87
  255.0683 C15H12ClN2+ 1 255.0684 -0.28
  256.0764 C15H13ClN2+ 1 256.0762 0.99
  257.0839 C15H14ClN2+ 1 257.084 -0.24
  285.0791 C16H14ClN2O+ 1 285.0789 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
//