ACCESSION: EA262613
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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 0.34
  65.0385 1 C5H5+ 65.0386 -1.64
  77.0385 1 C6H5+ 77.0386 -0.47
  89.0386 1 C7H5+ 89.0386 0.04
  90.0464 1 C7H6+ 90.0464 -0.24
  91.0542 1 C7H7+ 91.0542 0.15
  98.9996 1 C5H4Cl+ 98.9996 0.16
  104.0495 1 C7H6N+ 104.0495 -0.15
  105.0335 1 C7H5O+ 105.0335 -0.11
  105.0447 1 C6H5N2+ 105.0447 0.15
  113.0152 1 C6H6Cl+ 113.0153 -0.39
  114.0105 1 C5H5ClN+ 114.0105 -0.47
  116.0494 1 C8H6N+ 116.0495 -0.22
  117.0573 1 C8H7N+ 117.0573 0.08
  118.0651 1 C8H8N+ 118.0651 0.12
  119.073 1 C8H9N+ 119.073 -0.01
  122.9995 1 C7H4Cl+ 122.9996 -0.93
  125.0153 1 C7H6Cl+ 125.0153 0.05
  126.0231 1 C7H7Cl+ 126.0231 0.01
  127.0309 1 C7H8Cl+ 127.0309 -0.35
  138.0105 1 C7H5ClN+ 138.0105 0.19
  139.0059 1 C6H4ClN2+ 139.0058 0.85
  139.0183 1 C7H6ClN+ 139.0183 0.01
  140.0261 1 C7H7ClN+ 140.0262 -0.1
  141.0339 1 C7H8ClN+ 141.034 -0.7
  143.0603 1 C9H7N2+ 143.0604 -0.24
  144.0682 1 C9H8N2+ 144.0682 0.28
  145.076 1 C9H9N2+ 145.076 -0.31
  147.0679 1 C9H9NO+ 147.0679 0.51
  150.0104 1 C8H5ClN+ 150.0105 -0.42
  151.0183 1 C8H6ClN+ 151.0183 0.08
  152.0262 1 C8H7ClN+ 152.0262 0.18
  152.062 1 C12H8+ 152.0621 -0.08
  153.0337 1 C11H5O+ 153.0335 1.3
  154.0418 1 C8H9ClN+ 154.0418 0.17
  162.0104 1 C9H5ClN+ 162.0105 -0.45
  163.0058 1 C8H4ClN2+ 163.0058 0.48
  165.0213 1 C8H6ClN2+ 165.0214 -0.62
  165.0699 1 C13H9+ 165.0699 0.02
  166.0776 1 C13H10+ 166.0777 -0.61
  167.0133 1 C8H6ClNO+ 167.0132 0.16
  172.0632 1 C10H8N2O+ 172.0631 0.44
  177.0214 1 C9H6ClN2+ 177.0214 -0.01
  179.037 1 C9H8ClN2+ 179.0371 -0.18
  180.021 1 C9H7ClNO+ 180.0211 -0.27
  180.0808 1 C13H10N+ 180.0808 0.02
  181.0887 1 C13H11N+ 181.0886 0.55
  191.0729 1 C14H9N+ 191.073 -0.06
  192.0808 1 C14H10N+ 192.0808 -0.03
  193.0886 1 C14H11N+ 193.0886 0.1
  194.0964 1 C14H12N+ 194.0964 -0.34
  199.0309 1 C13H8Cl+ 199.0309 -0.07
  204.0808 1 C15H10N+ 204.0808 0.17
  205.0761 1 C14H9N2+ 205.076 0.32
  205.0886 1 C15H11N+ 205.0886 -0.2
  206.0838 1 C14H10N2+ 206.0838 -0.05
  207.0917 1 C14H11N2+ 207.0917 -0.02
  208.0998 1 C14H12N2+ 208.0995 1.35
  216.057 1 C16H8O+ 216.057 0.34
  220.0991 1 C15H12N2+ 220.0995 -2.04
  221.0833 1 C15H11NO+ 221.0835 -0.75
  221.1073 1 C15H13N2+ 221.1073 -0.2
  222.1151 1 C15H14N2+ 222.1151 -0.27
  226.0416 1 C14H9ClN+ 226.0418 -0.86
  227.0495 1 C14H10ClN+ 227.0496 -0.61
  228.0577 1 C14H11ClN+ 228.0575 0.99
  230.073 1 C14H13ClN+ 230.0731 -0.54
  239.0369 1 C14H8ClN2+ 239.0371 -0.55
  240.045 1 C14H9ClN2+ 240.0449 0.43
  241.0526 1 C14H10ClN2+ 241.0527 -0.22
  242.0602 1 C14H11ClN2+ 242.0605 -1.19
  255.0685 1 C15H12ClN2+ 255.0684 0.54
  269.0477 1 C15H10ClN2O+ 269.0476 0.31
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  58.0288 3493 17
  65.0385 1995.3 9
  77.0385 5886.9 28
  89.0386 14274.3 69
  90.0464 7325.4 35
  91.0542 72493.9 353
  98.9996 1628.9 7
  104.0495 14380 70
  105.0335 2544.5 12
  105.0447 1943.5 9
  113.0152 3034.2 14
  114.0105 2164.4 10
  116.0494 18713 91
  117.0573 32842.9 160
  118.0651 29467 143
  119.073 19698.6 96
  122.9995 2531.1 12
  125.0153 57781.7 282
  126.0231 3694.7 18
  127.0309 2478.5 12
  138.0105 11586.1 56
  139.0059 4280.6 20
  139.0183 7052.2 34
  140.0261 9847.2 48
  141.0339 3849.9 18
  143.0603 34008.7 165
  144.0682 10143 49
  145.076 3440.1 16
  147.0679 6124.7 29
  150.0104 17982.6 87
  151.0183 4243.5 20
  152.0262 5283.7 25
  152.062 3825.3 18
  153.0337 3727 18
  154.0418 106443 519
  162.0104 1649.2 8
  163.0058 13385.8 65
  165.0213 6988.4 34
  165.0699 33373 162
  166.0776 7979.2 38
  167.0133 5185.6 25
  172.0632 5881.1 28
  177.0214 11733.5 57
  179.037 16774.4 81
  180.021 5363.7 26
  180.0808 22208.1 108
  181.0887 3856.7 18
  191.0729 11374.7 55
  192.0808 25755.6 125
  193.0886 204687 999
  194.0964 17651.6 86
  199.0309 4192.8 20
  204.0808 24269.9 118
  205.0761 7736.3 37
  205.0886 3455.4 16
  206.0838 54547.4 266
  207.0917 31181.6 152
  208.0998 2269.8 11
  216.057 5300.9 25
  220.0991 2005.8 9
  221.0833 3506.4 17
  221.1073 20922 102
  222.1151 28396.3 138
  226.0416 3289.4 16
  227.0495 18192.4 88
  228.0577 8886.2 43
  230.073 1700.4 8
  239.0369 4342.1 21
  240.045 4631.1 22
  241.0526 87324.2 426
  242.0602 3190.3 15
  255.0685 4156.7 20
  269.0477 2080.4 10
