ACCESSION: MSBNK-Eawag-EA262605
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0fdx-0890000000-b77eb07ad61e288eeb19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0286 C2H4NO+ 1 58.0287 -2.59
  91.0542 C7H7+ 1 91.0542 -0.07
  104.0495 C7H6N+ 1 104.0495 0.14
  105.0335 C7H5O+ 2 105.0335 -0.3
  116.0496 C8H6N+ 1 116.0495 0.99
  117.0573 C8H7N+ 1 117.0573 0.25
  118.065 C8H8N+ 1 118.0651 -0.9
  119.0726 C8H9N+ 1 119.073 -3.37
  125.0152 C7H6Cl+ 1 125.0153 -0.83
  138.9947 C7H4ClO+ 1 138.9945 1.3
  140.0263 C7H7ClN+ 2 140.0262 0.69
  141.0342 C7H8ClN+ 1 141.034 1.78
  143.0598 C9H7N2+ 1 143.0604 -3.81
  144.0439 C9H6NO+ 1 144.0444 -3.4
  144.0685 C9H8N2+ 1 144.0682 1.81
  147.0678 C9H9NO+ 2 147.0679 -0.31
  150.0103 C8H5ClN+ 2 150.0105 -1.55
  152.0263 C8H7ClN+ 2 152.0262 0.64
  154.0418 C8H9ClN+ 2 154.0418 0.11
  165.0213 C8H6ClN2+ 2 165.0214 -0.44
  167.0132 C8H6ClNO+ 1 167.0132 -0.14
  172.0631 C10H8N2O+ 1 172.0631 0.09
  179.037 C9H8ClN2+ 2 179.0371 -0.24
  180.0211 C9H7ClNO+ 1 180.0211 0.01
  182.0366 C9H9ClNO+ 1 182.0367 -0.87
  192.0813 C14H10N+ 1 192.0808 2.57
  193.0886 C14H11N+ 1 193.0886 -0.16
  194.097 C14H12N+ 1 194.0964 2.91
  204.0809 C15H10N+ 1 204.0808 0.8
  205.0888 C15H11N+ 1 205.0886 0.97
  206.0837 C14H10N2+ 1 206.0838 -0.73
  207.0319 C10H8ClN2O+ 1 207.032 -0.42
  207.0922 C14H11N2+ 1 207.0917 2.34
  216.0574 C13H11ClN+ 2 216.0575 -0.25
  221.0836 C15H11NO+ 2 221.0835 0.29
  221.1072 C15H13N2+ 1 221.1073 -0.47
  222.1152 C15H14N2+ 1 222.1151 0.09
  226.0412 C14H9ClN+ 1 226.0418 -2.58
  227.0496 C14H10ClN+ 1 227.0496 -0.35
  228.0574 C14H11ClN+ 1 228.0575 -0.23
  230.073 C14H13ClN+ 1 230.0731 -0.45
  240.0569 C15H11ClN+ 1 240.0575 -2.43
  241.0528 C14H10ClN2+ 1 241.0527 0.45
  242.0612 C14H11ClN2+ 1 242.0605 2.78
  255.0682 C15H12ClN2+ 1 255.0684 -0.6
  257.084 C15H14ClN2+ 1 257.084 -0.05
  285.0785 C16H14ClN2O+ 1 285.0789 -1.46
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  58.0286 7993.3 15
  91.0542 64916.4 125
  104.0495 8029.1 15
  105.0335 32829 63
  116.0496 20787.8 40
  117.0573 20274.4 39
  118.065 13029.4 25
  119.0726 3919.7 7
  125.0152 14200.1 27
  138.9947 5509.4 10
  140.0263 9077.1 17
  141.0342 18266.8 35
  143.0598 7141.2 13
  144.0439 3973.7 7
  144.0685 5827.9 11
  147.0678 23245.1 44
  150.0103 13981.5 26
  152.0263 18740.5 36
  154.0418 518274.8 999
  165.0213 5608.3 10
  167.0132 40534.5 78
  172.0631 74647.8 143
  179.037 58538.5 112
  180.0211 45500.9 87
  182.0366 48881 94
  192.0813 7246.1 13
  193.0886 419813.1 809
  194.097 8764 16
  204.0809 10581.1 20
  205.0888 12576.9 24
  206.0837 8045.4 15
  207.0319 5364.9 10
  207.0922 13856.4 26
  216.0574 35082.9 67
  221.0836 7476.3 14
  221.1072 38528.6 74
  222.1152 354876.2 684
  226.0412 10526.9 20
  227.0496 52287.6 100
  228.0574 272598.3 525
  230.073 25136.3 48
  240.0569 14516.4 27
  241.0528 97632.5 188
  242.0612 20102.5 38
  255.0682 63734.9 122
  257.084 223171 430
  285.0785 317637.9 612
//