ACCESSION: MSBNK-Eawag-EA262612
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0f6x-0940000000-ce56b132903858bd3b6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 0
  89.0384 C7H5+ 1 89.0386 -1.42
  91.0542 C7H7+ 1 91.0542 -0.07
  104.0495 C7H6N+ 1 104.0495 0.43
  105.0334 C7H5O+ 1 105.0335 -1.25
  116.0494 C8H6N+ 1 116.0495 -0.39
  117.0573 C8H7N+ 1 117.0573 -0.26
  118.0651 C8H8N+ 1 118.0651 -0.13
  119.0729 C8H9N+ 1 119.073 -0.51
  125.0152 C7H6Cl+ 1 125.0153 -0.35
  127.0311 C7H8Cl+ 1 127.0309 1.62
  131.0606 C8H7N2+ 1 131.0604 1.34
  138.0105 C7H5ClN+ 2 138.0105 0.12
  138.9944 C7H4ClO+ 1 138.9945 -0.57
  139.0185 C7H6ClN+ 2 139.0183 0.95
  140.0258 C7H7ClN+ 2 140.0262 -2.17
  141.034 C7H8ClN+ 2 141.034 0.08
  143.0604 C9H7N2+ 1 143.0604 0.18
  144.0682 C9H8N2+ 1 144.0682 0
  145.0763 C9H9N2+ 1 145.076 2.04
  147.0679 C9H9NO+ 2 147.0679 -0.04
  150.0106 C8H5ClN+ 2 150.0105 0.51
  151.0187 C8H6ClN+ 1 151.0183 2.13
  152.0262 C8H7ClN+ 2 152.0262 0.11
  154.0418 C8H9ClN+ 2 154.0418 0.11
  163.0051 C11HNO+ 2 163.0053 -0.83
  165.0215 C8H6ClN2+ 2 165.0214 0.71
  165.0699 C13H9+ 1 165.0699 -0.04
  166.0779 C13H10+ 1 166.0777 1.31
  167.0132 C8H6ClNO+ 1 167.0132 -0.38
  172.0631 C10H8N2O+ 1 172.0631 -0.2
  177.0214 C9H6ClN2+ 2 177.0214 -0.18
  179.037 C9H8ClN2+ 2 179.0371 -0.24
  180.0209 C9H7ClNO+ 1 180.0211 -0.66
  180.0809 C13H10N+ 1 180.0808 0.63
  181.0886 C13H11N+ 1 181.0886 -0.06
  182.037 C9H9ClNO+ 1 182.0367 1.6
  191.0729 C14H9N+ 1 191.073 -0.37
  192.0806 C14H10N+ 1 192.0808 -1.02
  193.0887 C14H11N+ 1 193.0886 0.25
  194.0964 C14H12N+ 1 194.0964 -0.39
  204.0807 C15H10N+ 1 204.0808 -0.37
  205.0758 C14H9N2+ 1 205.076 -1.14
  205.0884 C15H11N+ 1 205.0886 -1.08
  206.0837 C14H10N2+ 1 206.0838 -0.53
  207.0917 C14H11N2+ 1 207.0917 -0.02
  208.0992 C14H12N2+ 1 208.0995 -1.49
  214.0418 C13H9ClN+ 2 214.0418 -0.06
  216.0577 C13H11ClN+ 2 216.0575 1.05
  221.0843 C15H11NO+ 2 221.0835 3.55
  221.1072 C15H13N2+ 1 221.1073 -0.34
  222.1151 C15H14N2+ 1 222.1151 -0.13
  226.042 C14H9ClN+ 1 226.0418 0.65
  227.0497 C14H10ClN+ 1 227.0496 0.32
  228.0574 C14H11ClN+ 1 228.0575 -0.1
  230.0729 C14H13ClN+ 1 230.0731 -0.71
  239.0366 C14H8ClN2+ 1 239.0371 -1.73
  240.058 C15H11ClN+ 1 240.0575 2.15
  241.0527 C14H10ClN2+ 1 241.0527 -0.09
  242.0603 C14H11ClN2+ 1 242.0605 -0.94
  255.0684 C15H12ClN2+ 1 255.0684 0.26
  257.0835 C15H14ClN2+ 1 257.084 -2.03
  269.0474 C15H10ClN2O+ 1 269.0476 -0.96
  285.0793 C16H14ClN2O+ 1 285.0789 1.31
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  58.0287 5978.6 20
  89.0384 2267.3 7
  91.0542 62293.9 213
  104.0495 8932.4 30
  105.0334 5607.2 19
  116.0494 20173.3 69
  117.0573 30760 105
  118.0651 21682.4 74
  119.0729 18258.5 62
  125.0152 35318.1 121
  127.0311 2699 9
  131.0606 3084.9 10
  138.0105 7189.5 24
  138.9944 2941.5 10
  139.0185 4178.1 14
  140.0258 6464.2 22
  141.034 7581.4 26
  143.0604 18287.7 62
  144.0682 13453.1 46
  145.0763 5514.2 18
  147.0679 10730 36
  150.0106 13396.5 45
  151.0187 3100.9 10
  152.0262 7996.7 27
  154.0418 225776.6 774
  163.0051 3201.7 10
  165.0215 4293.3 14
  165.0699 10426.6 35
  166.0779 3927.8 13
  167.0132 21685.3 74
  172.0631 36712.8 125
  177.0214 11750.2 40
  179.037 32322.6 110
  180.0209 15498.6 53
  180.0809 8552.7 29
  181.0886 2575.8 8
  182.037 6317.1 21
  191.0729 8850.6 30
  192.0806 12481.5 42
  193.0887 291098.9 999
  194.0964 15402.5 52
  204.0807 23939.9 82
  205.0758 2772.4 9
  205.0884 5917.5 20
  206.0837 23788.8 81
  207.0917 33967 116
  208.0992 3598.6 12
  214.0418 2416.2 8
  216.0577 13118.9 45
  221.0843 6801.6 23
  221.1072 30877.8 105
  222.1151 125047.8 429
  226.042 3613.8 12
  227.0497 28395.9 97
  228.0574 50159.6 172
  230.0729 5008.2 17
  239.0366 3260.7 11
  240.058 4387.8 15
  241.0527 93084.2 319
  242.0603 9395.7 32
  255.0684 27484.2 94
  257.0835 12842.7 44
  269.0474 4084.3 14
  285.0793 10626 36
//