ACCESSION: MSBNK-Eawag-EA262611
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0fdx-0890000000-48e88a1c67f0fc25384f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -1.04
  91.0542 C7H7+ 1 91.0542 0.04
  104.0495 C7H6N+ 1 104.0495 0.43
  105.0335 C7H5O+ 2 105.0335 -0.2
  116.0494 C8H6N+ 1 116.0495 -0.57
  117.0574 C8H7N+ 1 117.0573 0.51
  118.0651 C8H8N+ 1 118.0651 -0.05
  119.073 C8H9N+ 1 119.073 0.58
  125.0154 C7H6Cl+ 1 125.0153 1.25
  138.9944 C7H4ClO+ 1 138.9945 -0.57
  140.0264 C7H7ClN+ 1 140.0262 1.62
  141.034 C7H8ClN+ 2 141.034 0.01
  143.0605 C9H7N2+ 1 143.0604 1.09
  144.0442 C9H6NO+ 2 144.0444 -1.25
  144.0677 C9H8N2+ 1 144.0682 -3.12
  147.0678 C9H9NO+ 2 147.0679 -0.24
  150.0105 C8H5ClN+ 2 150.0105 0.11
  152.0259 C8H7ClN+ 2 152.0262 -1.34
  154.0418 C8H9ClN+ 2 154.0418 0.24
  165.0213 C8H6ClN2+ 2 165.0214 -0.62
  167.0132 C8H6ClNO+ 1 167.0132 -0.32
  172.0631 C10H8N2O+ 1 172.0631 -0.08
  179.037 C9H8ClN2+ 2 179.0371 -0.12
  180.0211 C9H7ClNO+ 1 180.0211 -0.04
  180.0799 C13H10N+ 1 180.0808 -4.64
  181.088 C13H11N+ 1 181.0886 -3.43
  182.0366 C9H9ClNO+ 1 182.0367 -0.48
  191.0732 C14H9N+ 1 191.073 1.2
  193.0886 C14H11N+ 1 193.0886 -0.06
  194.0964 C14H12N+ 1 194.0964 0.07
  204.0808 C15H10N+ 1 204.0808 -0.03
  205.0887 C15H11N+ 1 205.0886 0.48
  206.0842 C14H10N2+ 1 206.0838 1.65
  207.0314 C10H8ClN2O+ 1 207.032 -2.59
  207.0918 C14H11N2+ 1 207.0917 0.51
  216.0574 C13H11ClN+ 2 216.0575 -0.15
  220.099 C15H12N2+ 1 220.0995 -2.41
  221.0835 C15H11NO+ 2 221.0835 -0.07
  221.1071 C15H13N2+ 1 221.1073 -0.84
  222.1151 C15H14N2+ 1 222.1151 -0.22
  226.0417 C14H9ClN+ 1 226.0418 -0.63
  227.0495 C14H10ClN+ 1 227.0496 -0.52
  228.0574 C14H11ClN+ 1 228.0575 -0.45
  230.0732 C14H13ClN+ 1 230.0731 0.51
  240.0576 C15H11ClN+ 1 240.0575 0.49
  241.0526 C14H10ClN2+ 1 241.0527 -0.51
  242.0605 C14H11ClN2+ 1 242.0605 -0.24
  243.0682 C14H12ClN2+ 1 243.0684 -0.46
  255.0683 C15H12ClN2+ 1 255.0684 -0.24
  256.0763 C15H13ClN2+ 1 256.0762 0.32
  257.0839 C15H14ClN2+ 1 257.084 -0.28
  269.0482 C15H10ClN2O+ 1 269.0476 2.35
  285.0786 C16H14ClN2O+ 1 285.0789 -1.18
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  58.0287 6029.9 19
  91.0542 40822.6 129
  104.0495 5195.7 16
  105.0335 15476.8 49
  116.0494 9090.7 28
  117.0574 9920.2 31
  118.0651 6213.7 19
  119.073 3002.7 9
  125.0154 7318.2 23
  138.9944 3493.5 11
  140.0264 5921 18
  141.034 8400.7 26
  143.0605 2069.6 6
  144.0442 2051.3 6
  144.0677 3776.9 11
  147.0678 14754.1 46
  150.0105 9656.4 30
  152.0259 8077.9 25
  154.0418 315022.7 999
  165.0213 4248 13
  167.0132 26485.5 83
  172.0631 38890.5 123
  179.037 33566.4 106
  180.0211 32244.7 102
  180.0799 4520.1 14
  181.088 2195.2 6
  182.0366 33205.9 105
  191.0732 4074.8 12
  193.0886 250180 793
  194.0964 6732.6 21
  204.0808 8486 26
  205.0887 5072.9 16
  206.0842 3564.3 11
  207.0314 4516.4 14
  207.0918 7491.4 23
  216.0574 20200.3 64
  220.099 6019.9 19
  221.0835 5504.8 17
  221.1071 20972.5 66
  222.1151 207410.6 657
  226.0417 9064.1 28
  227.0495 22885.6 72
  228.0574 162394.1 514
  230.0732 12201 38
  240.0576 6423.2 20
  241.0526 60874 193
  242.0605 16758.2 53
  243.0682 3128.6 9
  255.0683 44561.2 141
  256.0763 2930.6 9
  257.0839 131339.6 416
  269.0482 2833.6 8
  285.0786 178144 564
//