ACCESSION: MSBNK-Eawag-EA262614
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0a4i-0590000000-e26e1398541d17b6632e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.81
  104.0494 C7H6N+ 1 104.0495 -1.02
  105.0335 C7H5O+ 2 105.0335 0.08
  118.0651 C8H8N+ 1 118.0651 -0.22
  141.034 C7H8ClN+ 2 141.034 -0.06
  147.0678 C9H9NO+ 2 147.0679 -0.17
  152.0262 C8H7ClN+ 2 152.0262 0.37
  154.0419 C8H9ClN+ 2 154.0418 0.5
  167.0133 C8H6ClNO+ 1 167.0132 0.1
  172.0631 C10H8N2O+ 1 172.0631 0.15
  179.037 C9H8ClN2+ 2 179.0371 -0.18
  180.0211 C9H7ClNO+ 1 180.0211 -0.04
  182.0367 C9H9ClNO+ 1 182.0367 0.01
  193.0885 C14H11N+ 1 193.0886 -0.37
  204.0805 C15H10N+ 1 204.0808 -1.55
  207.0318 C10H8ClN2O+ 1 207.032 -0.66
  216.0575 C13H11ClN+ 2 216.0575 0.03
  220.0993 C15H12N2+ 1 220.0995 -0.68
  221.1072 C15H13N2+ 1 221.1073 -0.38
  222.1152 C15H14N2+ 1 222.1151 0.23
  227.0497 C14H10ClN+ 1 227.0496 0.1
  228.0575 C14H11ClN+ 1 228.0575 0.07
  230.0729 C14H13ClN+ 1 230.0731 -0.88
  243.0683 C14H12ClN2+ 1 243.0684 -0.26
  255.0683 C15H12ClN2+ 1 255.0684 -0.21
  256.0759 C15H13ClN2+ 1 256.0762 -0.89
  257.0842 C15H14ClN2+ 1 257.084 0.65
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  91.0543 3252.6 5
  104.0494 1829.1 3
  105.0335 71665.6 131
  118.0651 2027.3 3
  141.034 2556.1 4
  147.0678 7414.5 13
  152.0262 2168.9 3
  154.0419 242148 443
  167.0133 20078.6 36
  172.0631 4489.7 8
  179.037 9543.5 17
  180.0211 20648.3 37
  182.0367 162302.7 297
  193.0885 43018.5 78
  204.0805 2541.7 4
  207.0318 2363.2 4
  216.0575 2599.7 4
  220.0993 9287.2 17
  221.1072 30291.8 55
  222.1152 204238.2 374
  227.0497 3928 7
  228.0575 169831.1 311
  230.0729 3413.2 6
  243.0683 2406 4
  255.0683 9207.4 16
  256.0759 4340.1 7
  257.0842 545257.3 999
//