ACCESSION: EA262607
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; 90%; 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 90 % (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 -1.55
  65.0386 1 C5H5+ 65.0386 -0.25
  77.0387 1 C6H5+ 77.0386 1.08
  89.0385 1 C7H5+ 89.0386 -0.75
  90.0465 1 C7H6+ 90.0464 0.98
  91.0542 1 C7H7+ 91.0542 -0.07
  98.9994 1 C5H4Cl+ 98.9996 -2.06
  104.0495 1 C7H6N+ 104.0495 0.14
  105.0331 1 C7H5O+ 105.0335 -3.44
  114.0108 1 C5H5ClN+ 114.0105 2.52
  116.0495 1 C8H6N+ 116.0495 0.04
  117.0573 1 C8H7N+ 117.0573 0.08
  118.0651 1 C8H8N+ 118.0651 -0.22
  119.0729 1 C8H9N+ 119.073 -0.17
  122.9994 1 C7H4Cl+ 122.9996 -1.58
  125.0152 1 C7H6Cl+ 125.0153 -0.27
  126.0235 1 C7H7Cl+ 126.0231 3.1
  127.0314 1 C7H8Cl+ 127.0309 4.06
  131.0602 1 C8H7N2+ 131.0604 -1.1
  138.0105 1 C7H5ClN+ 138.0105 -0.02
  139.006 1 C6H4ClN2+ 139.0058 1.42
  139.0185 1 C7H6ClN+ 139.0183 1.45
  140.0263 1 C7H7ClN+ 140.0262 1.19
  141.0334 1 C7H8ClN+ 141.034 -3.89
  143.0604 1 C9H7N2+ 143.0604 0.25
  144.0684 1 C9H8N2+ 144.0682 1.04
  145.0763 1 C9H9N2+ 145.076 2.04
  147.0678 1 C9H9NO+ 147.0679 -0.58
  150.0105 1 C8H5ClN+ 150.0105 0.31
  151.0179 1 C8H6ClN+ 151.0183 -2.84
  152.0259 1 C8H7ClN+ 152.0262 -1.4
  152.0615 1 C12H8+ 152.0621 -3.63
  153.0333 1 C11H5O+ 153.0335 -1.51
  154.0417 1 C8H9ClN+ 154.0418 -0.67
  162.0105 1 C9H5ClN+ 162.0105 -0.02
  163.0057 1 C8H4ClN2+ 163.0058 -0.32
  165.0698 1 C13H9+ 165.0699 -0.4
  166.0777 1 C13H10+ 166.0777 -0.01
  167.0134 1 C8H6ClNO+ 167.0132 0.76
  172.063 1 C10H8N2O+ 172.0631 -0.84
  177.0212 1 C9H6ClN2+ 177.0214 -1.03
  179.0369 1 C9H8ClN2+ 179.0371 -0.57
  180.0211 1 C9H7ClNO+ 180.0211 -0.04
  180.0806 1 C13H10N+ 180.0808 -0.92
  181.0886 1 C13H11N+ 181.0886 0.22
  191.0729 1 C14H9N+ 191.073 -0.27
  192.0807 1 C14H10N+ 192.0808 -0.29
  193.0885 1 C14H11N+ 193.0886 -0.42
  194.0961 1 C14H12N+ 194.0964 -1.73
  199.0311 1 C13H8Cl+ 199.0309 0.78
  204.0805 1 C15H10N+ 204.0808 -1.5
  206.084 1 C14H10N2+ 206.0838 0.58
  207.0919 1 C14H11N2+ 207.0917 1.14
  214.0418 1 C13H9ClN+ 214.0418 0.08
  216.0571 1 C16H8O+ 216.057 0.71
  221.0828 1 C15H11NO+ 221.0835 -3.33
  221.1071 1 C15H13N2+ 221.1073 -1.02
  222.1149 1 C15H14N2+ 222.1151 -0.99
  226.0414 1 C14H9ClN+ 226.0418 -1.83
  227.0493 1 C14H10ClN+ 227.0496 -1.58
  228.0568 1 C14H11ClN+ 228.0575 -2.87
  239.0362 1 C14H8ClN2+ 239.0371 -3.65
  240.0446 1 C14H9ClN2+ 240.0449 -1.11
  241.0527 1 C14H10ClN2+ 241.0527 -0.09
  242.0602 1 C14H11ClN2+ 242.0605 -1.48
  255.069 1 C15H12ClN2+ 255.0684 2.62
  269.0489 1 C15H10ClN2O+ 269.0476 4.81
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  58.0286 7996.9 23
  65.0386 5009.4 14
  77.0387 11450.3 33
  89.0385 28674 83
  90.0465 14449.5 41
  91.0542 130410.2 378
  98.9994 8743.9 25
  104.0495 25891 75
  105.0331 4772.8 13
  114.0108 5997.1 17
  116.0495 34533.1 100
  117.0573 69278.2 201
  118.0651 54056.6 156
  119.0729 38359.2 111
  122.9994 8591.3 24
  125.0152 107794.1 312
  126.0235 9228.7 26
  127.0314 3623.7 10
  131.0602 3568.1 10
  138.0105 20278.2 58
  139.006 7844.8 22
  139.0185 9017.7 26
  140.0263 12827.6 37
  141.0334 6666.6 19
  143.0604 63290.8 183
  144.0684 19680.2 57
  145.0763 4224.7 12
  147.0678 9358.6 27
  150.0105 29952.5 86
  151.0179 10059.1 29
  152.0259 12637.9 36
  152.0615 5294.1 15
  153.0333 7452.9 21
  154.0417 176482.4 512
  162.0105 3253.1 9
  163.0057 33578.6 97
  165.0698 57354.1 166
  166.0777 13770.9 39
  167.0134 8333.4 24
  172.063 12497.7 36
  177.0212 19017.4 55
  179.0369 25547.1 74
  180.0211 6982.5 20
  180.0806 41229.5 119
  181.0886 4912.9 14
  191.0729 18814.8 54
  192.0807 51456.5 149
  193.0885 344161.3 999
  194.0961 33381.9 96
  199.0311 6907.5 20
  204.0805 33963.1 98
  206.084 89874.4 260
  207.0919 53782.2 156
  214.0418 7699.6 22
  216.0571 7076.4 20
  221.0828 6038.5 17
  221.1071 33413.8 96
  222.1149 51693.5 150
  226.0414 7380.9 21
  227.0493 29868.9 86
  228.0568 18155.4 52
  239.0362 9928.7 28
  240.0446 7623.6 22
  241.0527 144980 420
  242.0602 5320.4 15
  255.069 13511.2 39
  269.0489 7006.2 20
