ACCESSION: MSBNK-Eawag-EQ360803
RECORD_TITLE: Nordiazepam; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3608

CH$NAME: Nordiazepam
CH$NAME: Nordazepam (1-Demethyldiazepam)
CH$NAME: 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₁ClN₂O
CH$EXACT_MASS: 270.05599
CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
CH$LINK: CAS 1088-11-5
CH$LINK: CHEBI 111762
CH$LINK: KEGG C07486
CH$LINK: PUBCHEM CID:2997
CH$LINK: INCHIKEY AKPLHCDWDRPJGD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2890
CH$LINK: COMPTOX DTXSID2049000

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 271.0623
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0633
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-00di-0390000000-02873020d1329d3d5c38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.17
  104.0491 C7H6N+ 1 104.0495 -3.23
  105.0334 C7H5O+ 1 105.0335 -1.25
  106.065 C7H8N+ 1 106.0651 -0.9
  116.0493 C8H6N+ 1 116.0495 -1.6
  117.0572 C8H7N+ 1 117.0573 -0.77
  118.0649 C8H8N+ 1 118.0651 -1.74
  133.052 C8H7NO+ 2 133.0522 -1.32
  140.026 C7H7ClN+ 2 140.0262 -1.17
  144.0442 C9H6NO+ 2 144.0444 -1.04
  150.0103 C8H5ClN+ 2 150.0105 -1.02
  158.0473 C9H6N2O+ 1 158.0475 -1.04
  165.0213 C8H6ClN2+ 2 165.0214 -0.74
  166.0052 C8H5ClNO+ 1 166.0054 -1.01
  168.0209 C8H7ClNO+ 1 168.0211 -1.24
  180.0802 C13H10N+ 1 180.0808 -3.03
  181.0886 C13H11N+ 1 181.0886 -0.11
  190.0645 C14H8N+ 1 190.0651 -3.29
  191.0726 C14H9N+ 1 191.073 -1.63
  193.0161 C9H6ClN2O+ 1 193.0163 -0.92
  193.0884 C14H11N+ 1 193.0886 -0.78
  199.031 C13H8Cl+ 1 199.0309 0.68
  206.0834 C14H10N2+ 1 206.0838 -2.18
  207.0677 C14H9NO+ 2 207.0679 -0.75
  207.0915 C14H11N2+ 1 207.0917 -1.04
  208.0994 C14H12N2+ 1 208.0995 -0.67
  209.0827 C14H11NO+ 1 209.0835 -3.8
  214.0416 C13H9ClN+ 1 214.0418 -0.81
  216.0573 C13H11ClN+ 1 216.0575 -0.9
  217.0758 C15H9N2+ 1 217.076 -0.99
  218.0836 C15H10N2+ 1 218.0838 -0.96
  219.0675 C15H9NO+ 2 219.0679 -1.49
  226.0416 C14H9ClN+ 1 226.0418 -0.86
  227.0491 C14H10ClN+ 1 227.0496 -2.15
  228.0571 C14H11ClN+ 1 228.0575 -1.64
  235.0865 C15H11N2O+ 1 235.0866 -0.59
  236.0943 C15H12N2O+ 1 236.0944 -0.32
  241.0526 C14H10ClN2+ 1 241.0527 -0.59
  242.0364 C14H9ClNO+ 1 242.0367 -1.27
  242.0602 C14H11ClN2+ 1 242.0605 -1.19
  243.0682 C14H12ClN2+ 1 243.0684 -0.67
  253.0524 C15H10ClN2+ 1 253.0527 -1.31
  271.0629 C15H12ClN2O+ 1 271.0633 -1.46
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  91.0541 26916402 57
  104.0491 2474419.8 5
  105.0334 6121967 12
  106.065 2773421.5 5
  116.0493 4181346.2 8
  117.0572 1086513.2 2
  118.0649 2890342.5 6
  133.052 2142979.8 4
  140.026 127188616 269
  144.0442 3071692.5 6
  150.0103 2187596 4
  158.0473 8451255 17
  165.0213 72209128 152
  166.0052 8203510 17
  168.0209 9663815 20
  180.0802 697434.4 1
  181.0886 956827.8 2
  190.0645 590294.4 1
  191.0726 1870791.1 3
  193.0161 12103009 25
  193.0884 5949935 12
  199.031 509545.3 1
  206.0834 1465819 3
  207.0677 1432603.1 3
  207.0915 6368375 13
  208.0994 64678868 136
  209.0827 710526.9 1
  214.0416 6454084.5 13
  216.0573 3452785.2 7
  217.0758 1004990.5 2
  218.0836 3340396.5 7
  219.0675 2064179.5 4
  226.0416 27862168 59
  227.0491 2382216.5 5
  228.0571 1435403.2 3
  235.0865 1833568.6 3
  236.0943 2252567.5 4
  241.0526 2478231 5
  242.0364 886800 1
  242.0602 10412128 22
  243.0682 74814816 158
  253.0524 4533166 9
  271.0629 471738624 999
//