ACCESSION: MSBNK-UFZ-UF408403
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4084

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$EXACT_MASS: 284.0716
CH$SMILES: CN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CC=CC=C1
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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.416 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 204.1381
MS$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 2.2.1

PK$SPLASH: splash10-052r-0290000000-d6f262c29a34d822e0bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0544 C7H7+ 1 91.0542 1.89
  105.0336 C7H5O+ 2 105.0335 1.49
  117.0578 C8H7N+ 1 117.0573 4.38
  118.0652 C8H8N+ 1 118.0651 0.82
  119.073 C8H9N+ 1 119.073 0.02
  147.0683 C6H12ClN2+ 2 147.0684 -0.22
  152.0264 C8H7ClN+ 2 152.0262 1.78
  154.0421 C8H9ClN+ 1 154.0418 1.96
  167.0136 C8H6ClNO+ 1 167.0132 2.24
  172.0635 C10H8N2O+ 1 172.0631 2.28
  179.0374 C9H8ClN2+ 2 179.0371 2.06
  180.0215 C9H7ClNO+ 1 180.0211 2.48
  182.037 C9H9ClNO+ 1 182.0367 1.64
  193.089 C14H11N+ 1 193.0886 1.95
  204.0812 C15H10N+ 1 204.0808 1.84
  207.0327 C10H8ClN2O+ 1 207.032 3.63
  216.0579 C13H11ClN+ 2 216.0575 1.93
  220.1 C15H12N2+ 1 220.0995 2.24
  221.1078 C15H13N2+ 1 221.1073 2.28
  222.1155 C15H14N2+ 1 222.1151 1.71
  226.0411 C14H9ClN+ 1 226.0418 -2.96
  227.0496 C14H10ClN+ 1 227.0496 -0.14
  228.0578 C14H11ClN+ 1 228.0575 1.65
  230.0741 C14H13ClN+ 1 230.0731 4.19
  240.0581 C15H11ClN+ 1 240.0575 2.54
  241.0534 C14H10ClN2+ 1 241.0527 3.04
  242.0608 C14H11ClN2+ 1 242.0605 1.32
  243.0692 C14H12ClN2+ 1 243.0684 3.38
  250.1101 C16H14N2O+ 1 250.1101 0.07
  255.0691 C15H12ClN2+ 1 255.0684 2.85
  256.0767 C15H13ClN2+ 1 256.0762 2
  257.0845 C15H14ClN2+ 1 257.084 1.92
  285.0795 C16H14ClN2O+ 1 285.0789 2.16
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  91.0544 31333.3 3
  105.0336 561621.8 65
  117.0578 10712 1
  118.0652 12093.4 1
  119.073 12283.7 1
  147.0683 73564.1 8
  152.0264 26660.6 3
  154.0421 2169543.2 252
  167.0136 203225.8 23
  172.0635 53294.4 6
  179.0374 105266.9 12
  180.0215 179169.3 20
  182.037 1343701.2 156
  193.089 548289 63
  204.0812 37398.6 4
  207.0327 28739.5 3
  216.0579 17249.5 2
  220.1 76773 8
  221.1078 246588.7 28
  222.1155 1760557.2 205
  226.0411 19221.7 2
  227.0496 22031.3 2
  228.0578 1551760.2 180
  230.0741 23451.8 2
  240.0581 25721.9 2
  241.0534 42214 4
  242.0608 26334.4 3
  243.0692 21048.1 2
  250.1101 19212.2 2
  255.0691 67377.2 7
  256.0767 51218.1 5
  257.0845 4809023.5 560
  285.0795 8570806 999
//