ACCESSION: MSBNK-CASMI_2016-SM856001
RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8560

CH$NAME: Diazepam
CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃ClN₂O
CH$EXACT_MASS: 284.07164
CH$SMILES: CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.075 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 372.2317
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
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 2.3.1

PK$SPLASH: splash10-000i-0290000000-b867d84dd13d808b9cc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0289 C2H4NO+ 1 58.0287 2.45
  91.0542 C7H7+ 1 91.0542 -0.67
  104.0494 C7H6N+ 1 104.0495 -1.03
  105.0335 C7H5O+ 1 105.0335 -0.38
  116.0493 C8H6N+ 1 116.0495 -1.41
  117.0572 C8H7N+ 1 117.0573 -0.74
  118.065 C8H8N+ 1 118.0651 -1.18
  119.0729 C8H9N+ 1 119.073 -0.27
  125.0152 C7H6Cl+ 1 125.0153 -0.58
  140.026 C7H7ClN+ 2 140.0262 -1.35
  141.0339 C7H8ClN+ 2 141.034 -0.85
  143.0602 C9H7N2+ 1 143.0604 -1.29
  144.0681 C9H8N2+ 1 144.0682 -0.81
  147.0678 C9H9NO+ 2 147.0679 -0.5
  150.0106 C8H5ClN+ 2 150.0105 0.51
  152.0261 C8H7ClN+ 2 152.0262 -0.34
  154.0417 C8H9ClN+ 2 154.0418 -0.68
  165.0699 C13H9+ 1 165.0699 0.19
  167.0132 C8H6ClNO+ 1 167.0132 -0.48
  172.0631 C10H8N2O+ 1 172.0631 -0.29
  179.0369 C9H8ClN2+ 2 179.0371 -0.59
  180.021 C9H7ClNO+ 1 180.0211 -0.28
  182.0366 C9H9ClNO+ 1 182.0367 -0.66
  192.0808 C14H10N+ 1 192.0808 -0.12
  193.0885 C14H11N+ 1 193.0886 -0.34
  194.0967 C14H12N+ 1 194.0964 1.18
  204.0809 C15H10N+ 1 204.0808 0.42
  205.0882 C15H11N+ 1 205.0886 -2.16
  206.0837 C14H10N2+ 1 206.0838 -0.85
  207.0319 C10H8ClN2O+ 1 207.032 -0.09
  207.0914 C14H11N2+ 1 207.0917 -1.56
  216.0574 C13H11ClN+ 2 216.0575 -0.43
  220.0995 C15H12N2+ 1 220.0995 0.07
  221.1072 C15H13N2+ 1 221.1073 -0.59
  222.115 C15H14N2+ 1 222.1151 -0.57
  226.0415 C14H9ClN+ 1 226.0418 -1.46
  227.0494 C14H10ClN+ 1 227.0496 -1.1
  228.0573 C14H11ClN+ 1 228.0575 -0.53
  230.0727 C14H13ClN+ 1 230.0731 -1.94
  240.0568 C15H11ClN+ 1 240.0575 -2.9
  241.0526 C14H10ClN2+ 1 241.0527 -0.26
  242.0601 C14H11ClN2+ 1 242.0605 -1.81
  255.0684 C15H12ClN2+ 1 255.0684 0.18
  256.0763 C15H13ClN2+ 1 256.0762 0.62
  257.0839 C15H14ClN2+ 1 257.084 -0.49
  285.0788 C16H14ClN2O+ 1 285.0789 -0.31
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  58.0289 777782.1 3
  91.0542 4248206.5 19
  104.0494 504232.5 2
  105.0335 4522394.5 20
  116.0493 767483.7 3
  117.0572 1239935.9 5
  118.065 735858.8 3
  119.0729 358256.4 1
  125.0152 629371.3 2
  140.026 366065.2 1
  141.0339 823510.6 3
  143.0602 330037.4 1
  144.0681 305907.9 1
  147.0678 1095638.5 5
  150.0106 555004.6 2
  152.0261 635643.1 2
  154.0417 28520484 132
  165.0699 336893.7 1
  167.0132 2543112.8 11
  172.0631 2446509.5 11
  179.0369 2367659.8 10
  180.021 2142178.5 9
  182.0366 5429814.5 25
  192.0808 403344.1 1
  193.0885 18969536 87
  194.0967 438708.9 2
  204.0809 566672.1 2
  205.0882 477873.2 2
  206.0837 432099.2 2
  207.0319 266425 1
  207.0914 679776.6 3
  216.0574 1259041.2 5
  220.0995 358895.6 1
  221.1072 1823702.8 8
  222.115 17109246 79
  226.0415 629126.8 2
  227.0494 1657355.2 7
  228.0573 11984853 55
  230.0727 713672.6 3
  240.0568 578008.1 2
  241.0526 3497065 16
  242.0601 906035.2 4
  255.0684 1555506.8 7
  256.0763 244593.7 1
  257.0839 15165392 70
  285.0788 215604592 999
//