ACCESSION: EA262605
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; 60%; R=7500; [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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0286 1 C2H4NO+ 58.0287 -2.59
  91.0542 1 C7H7+ 91.0542 -0.07
  104.0495 1 C7H6N+ 104.0495 0.14
  105.0335 1 C7H5O+ 105.0335 -0.3
  116.0496 1 C8H6N+ 116.0495 0.99
  117.0573 1 C8H7N+ 117.0573 0.25
  118.065 1 C8H8N+ 118.0651 -0.9
  119.0726 1 C8H9N+ 119.073 -3.37
  125.0152 1 C7H6Cl+ 125.0153 -0.83
  138.9947 1 C7H4ClO+ 138.9945 1.3
  140.0263 1 C7H7ClN+ 140.0262 0.69
  141.0342 1 C7H8ClN+ 141.034 1.78
  143.0598 1 C9H7N2+ 143.0604 -3.81
  144.0439 1 C9H6NO+ 144.0444 -3.4
  144.0685 1 C9H8N2+ 144.0682 1.81
  147.0678 1 C9H9NO+ 147.0679 -0.31
  150.0103 1 C8H5ClN+ 150.0105 -1.55
  152.0263 1 C8H7ClN+ 152.0262 0.64
  154.0418 1 C8H9ClN+ 154.0418 0.11
  165.0213 1 C8H6ClN2+ 165.0214 -0.44
  167.0132 1 C8H6ClNO+ 167.0132 -0.14
  172.0631 1 C10H8N2O+ 172.0631 0.09
  179.037 1 C9H8ClN2+ 179.0371 -0.24
  180.0211 1 C9H7ClNO+ 180.0211 0.01
  182.0366 1 C9H9ClNO+ 182.0367 -0.87
  192.0813 1 C14H10N+ 192.0808 2.57
  193.0886 1 C14H11N+ 193.0886 -0.16
  194.097 1 C14H12N+ 194.0964 2.91
  204.0809 1 C15H10N+ 204.0808 0.8
  205.0888 1 C15H11N+ 205.0886 0.97
  206.0837 1 C14H10N2+ 206.0838 -0.73
  207.0319 1 C10H8ClN2O+ 207.032 -0.42
  207.0922 1 C14H11N2+ 207.0917 2.34
  216.0574 1 C13H11ClN+ 216.0575 -0.25
  221.0836 1 C15H11NO+ 221.0835 0.29
  221.1072 1 C15H13N2+ 221.1073 -0.47
  222.1152 1 C15H14N2+ 222.1151 0.09
  226.0412 1 C14H9ClN+ 226.0418 -2.58
  227.0496 1 C14H10ClN+ 227.0496 -0.35
  228.0574 1 C14H11ClN+ 228.0575 -0.23
  230.073 1 C14H13ClN+ 230.0731 -0.45
  240.0569 1 C15H11ClN+ 240.0575 -2.43
  241.0528 1 C14H10ClN2+ 241.0527 0.45
  242.0612 1 C14H11ClN2+ 242.0605 2.78
  255.0682 1 C15H12ClN2+ 255.0684 -0.6
  257.084 1 C15H14ClN2+ 257.084 -0.05
  285.0785 1 C16H14ClN2O+ 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
