ACCESSION: MSBNK-Eawag-EA262607
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0006-1930000000-a6412a87698303834034
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0286 C2H4NO+ 1 58.0287 -1.55
  65.0386 C5H5+ 1 65.0386 -0.25
  77.0387 C6H5+ 1 77.0386 1.08
  89.0385 C7H5+ 1 89.0386 -0.75
  90.0465 C7H6+ 1 90.0464 0.98
  91.0542 C7H7+ 1 91.0542 -0.07
  98.9994 C5H4Cl+ 1 98.9996 -2.06
  104.0495 C7H6N+ 1 104.0495 0.14
  105.0331 C7H5O+ 1 105.0335 -3.44
  114.0108 C5H5ClN+ 1 114.0105 2.52
  116.0495 C8H6N+ 1 116.0495 0.04
  117.0573 C8H7N+ 1 117.0573 0.08
  118.0651 C8H8N+ 1 118.0651 -0.22
  119.0729 C8H9N+ 1 119.073 -0.17
  122.9994 C7H4Cl+ 1 122.9996 -1.58
  125.0152 C7H6Cl+ 1 125.0153 -0.27
  126.0235 C7H7Cl+ 1 126.0231 3.1
  127.0314 C7H8Cl+ 1 127.0309 4.06
  131.0602 C8H7N2+ 1 131.0604 -1.1
  138.0105 C7H5ClN+ 2 138.0105 -0.02
  139.006 C6H4ClN2+ 2 139.0058 1.42
  139.0185 C7H6ClN+ 2 139.0183 1.45
  140.0263 C7H7ClN+ 2 140.0262 1.19
  141.0334 C7H8ClN+ 2 141.034 -3.89
  143.0604 C9H7N2+ 1 143.0604 0.25
  144.0684 C9H8N2+ 1 144.0682 1.04
  145.0763 C9H9N2+ 1 145.076 2.04
  147.0678 C9H9NO+ 2 147.0679 -0.58
  150.0105 C8H5ClN+ 2 150.0105 0.31
  151.0179 C8H6ClN+ 2 151.0183 -2.84
  152.0259 C8H7ClN+ 2 152.0262 -1.4
  152.0615 C12H8+ 1 152.0621 -3.63
  153.0333 C11H5O+ 2 153.0335 -1.51
  154.0417 C8H9ClN+ 2 154.0418 -0.67
  162.0105 C9H5ClN+ 2 162.0105 -0.02
  163.0057 C8H4ClN2+ 2 163.0058 -0.32
  165.0698 C13H9+ 1 165.0699 -0.4
  166.0777 C13H10+ 1 166.0777 -0.01
  167.0134 C8H6ClNO+ 1 167.0132 0.76
  172.063 C10H8N2O+ 1 172.0631 -0.84
  177.0212 C9H6ClN2+ 2 177.0214 -1.03
  179.0369 C9H8ClN2+ 2 179.0371 -0.57
  180.0211 C9H7ClNO+ 1 180.0211 -0.04
  180.0806 C13H10N+ 1 180.0808 -0.92
  181.0886 C13H11N+ 1 181.0886 0.22
  191.0729 C14H9N+ 1 191.073 -0.27
  192.0807 C14H10N+ 1 192.0808 -0.29
  193.0885 C14H11N+ 1 193.0886 -0.42
  194.0961 C14H12N+ 1 194.0964 -1.73
  199.0311 C13H8Cl+ 1 199.0309 0.78
  204.0805 C15H10N+ 1 204.0808 -1.5
  206.084 C14H10N2+ 1 206.0838 0.58
  207.0919 C14H11N2+ 1 207.0917 1.14
  214.0418 C13H9ClN+ 2 214.0418 0.08
  216.0571 C16H8O+ 2 216.057 0.71
  221.0828 C15H11NO+ 1 221.0835 -3.33
  221.1071 C15H13N2+ 1 221.1073 -1.02
  222.1149 C15H14N2+ 1 222.1151 -0.99
  226.0414 C14H9ClN+ 1 226.0418 -1.83
  227.0493 C14H10ClN+ 1 227.0496 -1.58
  228.0568 C14H11ClN+ 1 228.0575 -2.87
  239.0362 C14H8ClN2+ 1 239.0371 -3.65
  240.0446 C14H9ClN2+ 1 240.0449 -1.11
  241.0527 C14H10ClN2+ 1 241.0527 -0.09
  242.0602 C14H11ClN2+ 1 242.0605 -1.48
  255.069 C15H12ClN2+ 1 255.0684 2.62
  269.0489 C15H10ClN2O+ 1 269.0476 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
//