ACCESSION: EA262606
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  58.0288 1 C2H4NO+ 58.0287 0.17
  77.0385 1 C6H5+ 77.0386 -0.47
  89.0386 1 C7H5+ 89.0386 0.6
  91.0543 1 C7H7+ 91.0542 1.03
  104.0495 1 C7H6N+ 104.0495 0.71
  105.0338 1 C7H5O+ 105.0335 2.65
  105.0448 1 C6H5N2+ 105.0447 0.53
  113.0153 1 C6H6Cl+ 113.0153 0.05
  114.0105 1 C5H5ClN+ 114.0105 0.15
  116.0496 1 C8H6N+ 116.0495 0.99
  117.0575 1 C8H7N+ 117.0573 1.96
  118.0652 1 C8H8N+ 118.0651 0.21
  119.073 1 C8H9N+ 119.073 0.33
  125.0153 1 C7H6Cl+ 125.0153 0.61
  127.0306 1 C7H8Cl+ 127.0309 -2.55
  131.0606 1 C8H7N2+ 131.0604 1.8
  138.0103 1 C7H5ClN+ 138.0105 -1.47
  138.9947 1 C7H4ClO+ 138.9945 1.52
  140.0264 1 C7H7ClN+ 140.0262 1.55
  141.0343 1 C7H8ClN+ 141.034 2.07
  143.0605 1 C9H7N2+ 143.0604 1.09
  144.0684 1 C9H8N2+ 144.0682 1.53
  145.0754 1 C9H9N2+ 145.076 -4.44
  147.068 1 C9H9NO+ 147.0679 1.12
  150.0106 1 C8H5ClN+ 150.0105 0.71
  152.0262 1 C8H7ClN+ 152.0262 0.5
  154.0419 1 C8H9ClN+ 154.0418 0.89
  163.0051 1 C11HNO+ 163.0053 -0.95
  165.0215 1 C8H6ClN2+ 165.0214 0.41
  165.0698 1 C13H9+ 165.0699 -0.53
  166.0771 1 C13H10+ 166.0777 -3.86
  167.0135 1 C8H6ClNO+ 167.0132 1.42
  172.0632 1 C10H8N2O+ 172.0631 0.38
  177.0215 1 C9H6ClN2+ 177.0214 0.5
  179.0372 1 C9H8ClN2+ 179.0371 0.82
  180.021 1 C9H7ClNO+ 180.0211 -0.27
  180.0809 1 C13H10N+ 180.0808 0.86
  181.0888 1 C13H11N+ 181.0886 1.1
  182.037 1 C9H9ClNO+ 182.0367 1.55
  191.0731 1 C14H9N+ 191.073 0.89
  192.081 1 C14H10N+ 192.0808 1.17
  193.0888 1 C14H11N+ 193.0886 0.93
  194.0964 1 C14H12N+ 194.0964 -0.18
  199.0311 1 C13H8Cl+ 199.0309 1.08
  204.0811 1 C15H10N+ 204.0808 1.54
  206.0844 1 C14H10N2+ 206.0838 2.86
  207.0919 1 C14H11N2+ 207.0917 1.18
  208.1 1 C14H12N2+ 208.0995 2.21
  216.058 1 C13H11ClN+ 216.0575 2.62
  221.0839 1 C15H11NO+ 221.0835 1.78
  221.1074 1 C15H13N2+ 221.1073 0.52
  222.1153 1 C15H14N2+ 222.1151 0.45
  226.042 1 C14H9ClN+ 226.0418 0.83
  227.0498 1 C14H10ClN+ 227.0496 0.8
  228.0577 1 C14H11ClN+ 228.0575 1.3
  230.0742 1 C14H13ClN+ 230.0731 4.68
  241.0529 1 C14H10ClN2+ 241.0527 0.74
  242.0608 1 C14H11ClN2+ 242.0605 1.08
  255.0685 1 C15H12ClN2+ 255.0684 0.74
  256.0764 1 C15H13ClN2+ 256.0762 0.99
  257.0843 1 C15H14ClN2+ 257.084 1.16
  269.0468 1 C15H10ClN2O+ 269.0476 -3.04
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  58.0288 6250 11
  77.0385 7181.1 13
  89.0386 5571.7 10
  91.0543 110548.6 211
  104.0495 18194 34
  105.0338 12543.8 23
  105.0448 3770.3 7
  113.0153 5365.4 10
  114.0105 3362.4 6
  116.0496 32365.4 61
  117.0575 53083.2 101
  118.0652 39665.1 75
  119.073 27410.4 52
  125.0153 63386 121
  127.0306 4306.2 8
  131.0606 7778.1 14
  138.0103 10127.7 19
  138.9947 6913.7 13
  140.0264 11680 22
  141.0343 11575 22
  143.0605 26809.4 51
  144.0684 19577.2 37
  145.0754 3725.9 7
  147.068 17932.5 34
  150.0106 32573.5 62
  152.0262 17967.3 34
  154.0419 373489.6 714
  163.0051 4382.2 8
  165.0215 4047.9 7
  165.0698 12805.3 24
  166.0771 6065.3 11
  167.0135 34055.2 65
  172.0632 43712.3 83
  177.0215 26045.3 49
  179.0372 58195.3 111
  180.021 27031.7 51
  180.0809 19158.3 36
  181.0888 6856.9 13
  182.037 5660.9 10
  191.0731 13893.2 26
  192.081 23581 45
  193.0888 522469.8 999
  194.0964 24433.1 46
  199.0311 5530.1 10
  204.0811 28592.1 54
  206.0844 40783 77
  207.0919 47476.4 90
  208.1 4216.5 8
  216.058 20070.8 38
  221.0839 15251.9 29
  221.1074 54144.3 103
  222.1153 203930.8 389
  226.042 11937.4 22
  227.0498 56099.4 107
  228.0577 87514.4 167
  230.0742 8401.8 16
  241.0529 147629 282
  242.0608 15806.1 30
  255.0685 51247.4 97
  256.0764 4347.9 8
  257.0843 31567.5 60
  269.0468 6085.8 11
