ACCESSION: EA262612
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; 75%; R=15000; [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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0287 1 C2H4NO+ 58.0287 0
  89.0384 1 C7H5+ 89.0386 -1.42
  91.0542 1 C7H7+ 91.0542 -0.07
  104.0495 1 C7H6N+ 104.0495 0.43
  105.0334 1 C7H5O+ 105.0335 -1.25
  116.0494 1 C8H6N+ 116.0495 -0.39
  117.0573 1 C8H7N+ 117.0573 -0.26
  118.0651 1 C8H8N+ 118.0651 -0.13
  119.0729 1 C8H9N+ 119.073 -0.51
  125.0152 1 C7H6Cl+ 125.0153 -0.35
  127.0311 1 C7H8Cl+ 127.0309 1.62
  131.0606 1 C8H7N2+ 131.0604 1.34
  138.0105 1 C7H5ClN+ 138.0105 0.12
  138.9944 1 C7H4ClO+ 138.9945 -0.57
  139.0185 1 C7H6ClN+ 139.0183 0.95
  140.0258 1 C7H7ClN+ 140.0262 -2.17
  141.034 1 C7H8ClN+ 141.034 0.08
  143.0604 1 C9H7N2+ 143.0604 0.18
  144.0682 1 C9H8N2+ 144.0682 0
  145.0763 1 C9H9N2+ 145.076 2.04
  147.0679 1 C9H9NO+ 147.0679 -0.04
  150.0106 1 C8H5ClN+ 150.0105 0.51
  151.0187 1 C8H6ClN+ 151.0183 2.13
  152.0262 1 C8H7ClN+ 152.0262 0.11
  154.0418 1 C8H9ClN+ 154.0418 0.11
  163.0051 1 C11HNO+ 163.0053 -0.83
  165.0215 1 C8H6ClN2+ 165.0214 0.71
  165.0699 1 C13H9+ 165.0699 -0.04
  166.0779 1 C13H10+ 166.0777 1.31
  167.0132 1 C8H6ClNO+ 167.0132 -0.38
  172.0631 1 C10H8N2O+ 172.0631 -0.2
  177.0214 1 C9H6ClN2+ 177.0214 -0.18
  179.037 1 C9H8ClN2+ 179.0371 -0.24
  180.0209 1 C9H7ClNO+ 180.0211 -0.66
  180.0809 1 C13H10N+ 180.0808 0.63
  181.0886 1 C13H11N+ 181.0886 -0.06
  182.037 1 C9H9ClNO+ 182.0367 1.6
  191.0729 1 C14H9N+ 191.073 -0.37
  192.0806 1 C14H10N+ 192.0808 -1.02
  193.0887 1 C14H11N+ 193.0886 0.25
  194.0964 1 C14H12N+ 194.0964 -0.39
  204.0807 1 C15H10N+ 204.0808 -0.37
  205.0758 1 C14H9N2+ 205.076 -1.14
  205.0884 1 C15H11N+ 205.0886 -1.08
  206.0837 1 C14H10N2+ 206.0838 -0.53
  207.0917 1 C14H11N2+ 207.0917 -0.02
  208.0992 1 C14H12N2+ 208.0995 -1.49
  214.0418 1 C13H9ClN+ 214.0418 -0.06
  216.0577 1 C13H11ClN+ 216.0575 1.05
  221.0843 1 C15H11NO+ 221.0835 3.55
  221.1072 1 C15H13N2+ 221.1073 -0.34
  222.1151 1 C15H14N2+ 222.1151 -0.13
  226.042 1 C14H9ClN+ 226.0418 0.65
  227.0497 1 C14H10ClN+ 227.0496 0.32
  228.0574 1 C14H11ClN+ 228.0575 -0.1
  230.0729 1 C14H13ClN+ 230.0731 -0.71
  239.0366 1 C14H8ClN2+ 239.0371 -1.73
  240.058 1 C15H11ClN+ 240.0575 2.15
  241.0527 1 C14H10ClN2+ 241.0527 -0.09
  242.0603 1 C14H11ClN2+ 242.0605 -0.94
  255.0684 1 C15H12ClN2+ 255.0684 0.26
  257.0835 1 C15H14ClN2+ 257.084 -2.03
  269.0474 1 C15H10ClN2O+ 269.0476 -0.96
  285.0793 1 C16H14ClN2O+ 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
