ACCESSION: MSBNK-UFZ-UF408401
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 55; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0f7c-0590000000-541488ae806b0dbd97cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 1.13
  104.0496 C7H6N+ 1 104.0495 1.33
  105.0336 C7H5O+ 2 105.0335 1.34
  106.0651 C7H8N+ 1 106.0651 0.02
  116.0497 C8H6N+ 1 116.0495 1.81
  117.0575 C8H7N+ 1 117.0573 1.38
  118.0653 C8H8N+ 1 118.0651 1.73
  119.0732 C8H9N+ 1 119.073 2.2
  125.0154 C7H6Cl+ 1 125.0153 1.1
  138.9944 C7H4ClO+ 1 138.9945 -0.69
  140.0267 C7H7ClN+ 1 140.0262 3.81
  141.0343 C7H8ClN+ 1 141.034 2.45
  143.0604 C9H7N2+ 1 143.0604 0.07
  144.0685 C9H8N2+ 1 144.0682 1.84
  146.0606 C6H11ClN2+ 2 146.0605 0.23
  147.0682 C6H12ClN2+ 2 147.0684 -1.16
  150.0108 C8H5ClN+ 1 150.0105 1.78
  152.0266 C8H7ClN+ 1 152.0262 2.68
  154.0421 C8H9ClN+ 2 154.0418 1.67
  165.0216 C8H6ClN2+ 2 165.0214 1.46
  165.0704 C13H9+ 1 165.0699 3.41
  167.0136 C8H6ClNO+ 1 167.0132 1.97
  172.0634 C10H8N2O+ 1 172.0631 1.84
  179.0373 C9H8ClN2+ 2 179.0371 1.64
  180.0214 C9H7ClNO+ 1 180.0211 1.63
  181.0889 C13H11N+ 1 181.0886 1.84
  182.037 C9H9ClNO+ 1 182.0367 1.72
  192.0807 C14H10N+ 1 192.0808 -0.4
  193.0889 C14H11N+ 1 193.0886 1.47
  194.0969 C14H12N+ 1 194.0964 2.54
  195.1052 C14H13N+ 1 195.1043 4.93
  204.081 C15H10N+ 1 204.0808 1.24
  205.0889 C15H11N+ 1 205.0886 1.3
  206.0839 C14H10N2+ 1 206.0838 0.26
  207.0323 C10H8ClN2O+ 1 207.032 1.5
  207.0921 C14H11N2+ 1 207.0917 2.08
  208.1 C14H12N2+ 1 208.0995 2.43
  216.0579 C13H11ClN+ 2 216.0575 2.08
  220.1 C15H12N2+ 1 220.0995 2.31
  221.084 C12H14ClN2+ 2 221.084 -0.1
  221.1077 C15H13N2+ 1 221.1073 1.8
  222.1154 C15H14N2+ 1 222.1151 1.3
  223.0987 C15H13NO+ 1 223.0992 -1.98
  226.0425 C14H9ClN+ 1 226.0418 3.11
  227.05 C14H10ClN+ 1 227.0496 1.54
  228.0577 C14H11ClN+ 1 228.0575 1.25
  230.0733 C14H13ClN+ 1 230.0731 0.87
  240.0579 C15H11ClN+ 1 240.0575 1.84
  241.0531 C14H10ClN2+ 1 241.0527 1.84
  242.061 C14H11ClN2+ 1 242.0605 1.95
  243.069 C14H12ClN2+ 1 243.0684 2.81
  249.1032 C16H13N2O+ 1 249.1022 3.76
  250.1106 C16H14N2O+ 1 250.1101 2.27
  255.0688 C15H12ClN2+ 1 255.0684 1.83
  256.0772 C15H13ClN2+ 1 256.0762 4.02
  257.0843 C15H14ClN2+ 1 257.084 1.33
  269.0486 C15H10ClN2O+ 1 269.0476 3.74
  285.0794 C16H14ClN2O+ 1 285.0789 1.84
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  91.0543 241265.8 69
  104.0496 30026.7 8
  105.0336 157695.2 45
  106.0651 9165 2
  116.0497 65701.5 18
  117.0575 59389.2 17
  118.0653 28478.9 8
  119.0732 11218.6 3
  125.0154 20896.8 6
  138.9944 11076.8 3
  140.0267 26195.8 7
  141.0343 57016.9 16
  143.0604 13276.5 3
  144.0685 9114 2
  146.0606 14116.8 4
  147.0682 94274.5 27
  150.0108 45439 13
  152.0266 51509 14
  154.0421 2299896.5 661
  165.0216 12957.6 3
  165.0704 10427.7 2
  167.0136 193131.3 55
  172.0634 274190.7 78
  179.0373 257485.4 74
  180.0214 206736.2 59
  181.0889 8371.8 2
  182.037 330686.8 95
  192.0807 16054.2 4
  193.0889 1570557.9 451
  194.0969 33799.7 9
  195.1052 13830.3 3
  204.081 43268.6 12
  205.0889 44555.8 12
  206.0839 28428.1 8
  207.0323 41322.8 11
  207.0921 36003 10
  208.1 10415.7 2
  216.0579 151244.6 43
  220.1 35937.4 10
  221.084 36831.9 10
  221.1077 162545.1 46
  222.1154 1566112.9 450
  223.0987 10864.8 3
  226.0425 62631.6 18
  227.05 163667.9 47
  228.0577 1454743.1 418
  230.0733 99719.1 28
  240.0579 46244.2 13
  241.0531 371234 106
  242.061 115566.3 33
  243.069 37776.8 10
  249.1032 12345.2 3
  250.1106 28692.2 8
  255.0688 278487.4 80
  256.0772 43244.1 12
  257.0843 1699142.6 488
  269.0486 9196.8 2
  285.0794 3475459.2 999
//