ACCESSION: MSBNK-UFZ-UF408402
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0006-0940000000-4d1f9651cdfcc7b3eda7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.8
  104.0496 C7H6N+ 1 104.0495 1.03
  105.0336 C7H5O+ 2 105.0335 0.9
  106.0648 C7H8N+ 1 106.0651 -3.29
  116.0497 C8H6N+ 1 116.0495 1.61
  117.0575 C8H7N+ 1 117.0573 1.31
  118.0653 C8H8N+ 1 118.0651 1.47
  119.0731 C8H9N+ 1 119.073 1.63
  125.0154 C7H6Cl+ 1 125.0153 0.98
  138.9947 C7H4ClO+ 1 138.9945 1.06
  140.0264 C7H7ClN+ 1 140.0262 2.07
  141.0342 C7H8ClN+ 2 141.034 1.36
  143.0606 C9H7N2+ 1 143.0604 1.57
  144.0684 C9H8N2+ 1 144.0682 1.41
  146.0606 C6H11ClN2+ 2 146.0605 0.54
  147.0682 C6H12ClN2+ 2 147.0684 -1.26
  150.0108 C8H5ClN+ 1 150.0105 2.09
  152.0264 C8H7ClN+ 1 152.0262 1.88
  154.042 C8H9ClN+ 2 154.0418 1.47
  165.0217 C8H6ClN2+ 2 165.0214 1.83
  165.0702 C13H9+ 1 165.0699 2.12
  167.0136 C8H6ClNO+ 1 167.0132 1.88
  172.0634 C10H8N2O+ 1 172.0631 1.4
  179.0374 C9H8ClN2+ 2 179.0371 1.72
  180.0214 C9H7ClNO+ 1 180.0211 1.63
  181.0889 C13H11N+ 1 181.0886 1.76
  182.0375 C9H9ClNO+ 1 182.0367 4.15
  192.0812 C14H10N+ 1 192.0808 2.14
  193.0889 C14H11N+ 1 193.0886 1.47
  194.0968 C14H12N+ 1 194.0964 1.83
  195.1048 C14H13N+ 1 195.1043 2.74
  204.0811 C15H10N+ 1 204.0808 1.62
  205.089 C15H11N+ 1 205.0886 1.9
  206.0842 C14H10N2+ 1 206.0838 1.59
  207.092 C14H11N2+ 1 207.0917 1.49
  208.0997 C14H12N2+ 1 208.0995 1.18
  216.0579 C13H11ClN+ 2 216.0575 2.15
  220.1001 C15H12N2+ 1 220.0995 2.79
  221.0839 C12H14ClN2+ 2 221.084 -0.59
  221.1077 C15H13N2+ 1 221.1073 1.52
  222.1154 C15H14N2+ 1 222.1151 1.23
  223.0999 C15H13NO+ 1 223.0992 3.15
  226.042 C14H9ClN+ 1 226.0418 0.89
  227.05 C14H10ClN+ 1 227.0496 1.6
  228.0578 C14H11ClN+ 1 228.0575 1.51
  230.0734 C14H13ClN+ 1 230.0731 1.2
  240.0583 C15H11ClN+ 1 240.0575 3.5
  241.0531 C14H10ClN2+ 1 241.0527 1.46
  242.0612 C14H11ClN2+ 1 242.0605 2.83
  249.1017 C16H13N2O+ 1 249.1022 -2
  255.0688 C15H12ClN2+ 1 255.0684 1.65
  257.0845 C15H14ClN2+ 1 257.084 2.04
  269.0477 C15H10ClN2O+ 1 269.0476 0.22
  285.0798 C16H14ClN2O+ 1 285.0789 3.13
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  91.0543 667407.7 246
  104.0496 113493 41
  105.0336 47055.1 17
  106.0648 10256.8 3
  116.0497 197359 72
  117.0575 367361.5 135
  118.0653 250570.2 92
  119.0731 190494.7 70
  125.0154 467083.8 172
  138.9947 27275.1 10
  140.0264 74744.6 27
  141.0342 63642.6 23
  143.0606 263845.3 97
  144.0684 139085.6 51
  146.0606 13076.4 4
  147.0682 89817.3 33
  150.0108 193641.4 71
  152.0264 95291.1 35
  154.042 1763885.1 650
  165.0217 44685.5 16
  165.0702 165777.1 61
  167.0136 125838.1 46
  172.0634 200153.8 73
  179.0374 263814.4 97
  180.0214 113775.1 41
  181.0889 38786.9 14
  182.0375 17113.1 6
  192.0812 186566.8 68
  193.0889 2709634.2 999
  194.0968 154289.8 56
  195.1048 17767.3 6
  204.0811 226608.9 83
  205.089 55475.2 20
  206.0842 366909.8 135
  207.092 349250.1 128
  208.0997 29618.4 10
  216.0579 107694.9 39
  220.1001 27891.1 10
  221.0839 72983.8 26
  221.1077 297445.1 109
  222.1154 819886.1 302
  223.0999 11390 4
  226.042 46347.4 17
  227.05 300879.5 110
  228.0578 317938 117
  230.0734 34110.1 12
  240.0583 42652.5 15
  241.0531 1002968.1 369
  242.0612 89740.4 33
  249.1017 13058.8 4
  255.0688 213819.9 78
  257.0845 66876.6 24
  269.0477 50816.9 18
  285.0798 35353.4 13
//