ACCESSION: MSBNK-Athens_Univ-AU160806
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; CE: Ramp 21.1-31.6 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1608

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$EXACT_MASS: 284.0716407
CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.1-31.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.494 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 285.0801
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000i-0390000000-d79083a21ecfdc28be0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0284 C2H4NO+ 1 58.0287 -5.66
  91.0545 C7H7+ 1 91.0542 3.11
  104.0495 C7H6N+ 1 104.0495 0.38
  105.034 C4H8ClN+ 2 105.034 -0.05
  116.0493 C8H6N+ 1 116.0495 -1.33
  117.0572 C8H7N+ 1 117.0573 -1.17
  118.0649 C8H8N+ 1 118.0651 -1.62
  119.0726 C8H9N+ 1 119.073 -3.16
  125.0152 C7H6Cl+ 2 125.0153 -0.23
  141.0342 C7H8ClN+ 2 141.034 1.37
  143.06 C9H7N2+ 2 143.0604 -2.59
  144.0674 C9H8N2+ 2 144.0682 -5.36
  147.0677 C9H9NO+ 2 147.0679 -0.95
  150.01 C11H2O+ 2 150.01 -0.18
  152.0253 C11H4O+ 2 152.0257 -2.68
  154.0418 C8H9ClN+ 2 154.0418 0.09
  155.0448 C7[13]CH9ClN+ 1 155.0457 -6.14
  156.0388 C8H9[37]ClN+ 1 156.0394 -3.98
  167.0128 C8H6ClNO+ 1 167.0132 -2.76
  169.0096 C8H6[37]ClNO+ 1 169.0108 -7.32
  172.0628 C10H8N2O+ 2 172.0631 -1.96
  179.0368 C9H8ClN2+ 2 179.0371 -1.3
  180.0207 C9H7ClNO+ 1 180.0211 -1.86
  181.033 C9H8[37]ClN2+ 1 181.0347 -8.93
  182.018 C9H7[37]ClNO+ 1 182.0187 -3.85
  182.0365 C9H9ClNO+ 1 182.0367 -1.29
  184.0332 C9H9[37]ClNO+ 1 184.0343 -6.01
  192.0796 C14H10N+ 1 192.0808 -5.9
  193.0883 C14H11N+ 1 193.0886 -1.78
  194.0924 C13[13]CH11N+ 1 194.0925 -0.72
  204.0809 C15H10N+ 1 204.0808 0.61
  205.088 C15H11N+ 1 205.0886 -2.98
  206.0837 C14H10N2+ 1 206.0838 -0.66
  207.0915 C14H11N2+ 1 207.0917 -0.96
  216.057 C16H8O+ 2 216.057 0.28
  221.1072 C15H13N2+ 1 221.1073 -0.56
  222.1152 C15H14N2+ 1 222.1151 0.02
  223.1185 C14[13]CH14N2+ 1 223.1191 -2.53
  226.0419 C14H9ClN+ 1 226.0418 0.28
  227.0496 C14H10ClN+ 1 227.0496 0.06
  228.0575 C14H11ClN+ 1 228.0575 0.05
  229.0602 C13[13]CH11ClN+ 1 229.0614 -5.1
  230.0548 C14H11[37]ClN+ 1 230.0551 -1.19
  240.0569 C15H11ClN+ 1 240.0575 -2.26
  241.0529 C14H10ClN2+ 1 241.0527 0.78
  242.0586 C14H11ClN2+ 1 242.0605 -8.06
  243.0499 C14H10[37]ClN2+ 1 243.0503 -1.53
  255.0685 C15H12ClN2+ 1 255.0684 0.47
  256.0741 C14[13]CH12ClN2+ 1 256.0723 7.38
  257.0844 C15H14ClN2+ 1 257.084 1.36
  258.0872 C14[13]CH14ClN2+ 1 258.0879 -2.79
  259.0815 C15H14[37]ClN2+ 1 259.0816 -0.5
  285.0797 C16H14ClN2O+ 1 285.0789 2.57
  287.0768 C16H14[37]ClN2O+ 1 287.0765 1.14
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  58.0284 6424 6
  91.0545 71180 68
  104.0495 7112 6
  105.034 55436 53
  116.0493 12912 12
  117.0572 16116 15
  118.0649 11088 10
  119.0726 5540 5
  125.0152 8344 8
  141.0342 7960 7
  143.06 6656 6
  144.0674 5600 5
  147.0677 14884 14
  150.01 6464 6
  152.0253 5900 5
  154.0418 303312 292
  155.0448 23188 22
  156.0388 71496 68
  167.0128 19536 18
  169.0096 5780 5
  172.0628 34700 33
  179.0368 25984 25
  180.0207 23676 22
  181.033 6828 6
  182.018 6808 6
  182.0365 37900 36
  184.0332 10600 10
  192.0796 5868 5
  193.0883 283248 272
  194.0924 35312 34
  204.0809 7600 7
  205.088 6196 5
  206.0837 5976 5
  207.0915 6744 6
  216.057 14500 13
  221.1072 22900 22
  222.1152 254996 245
  223.1185 29220 28
  226.0419 5276 5
  227.0496 17284 16
  228.0575 157244 151
  229.0602 20884 20
  230.0548 38380 36
  240.0569 6648 6
  241.0529 39248 37
  242.0586 15252 14
  243.0499 10452 10
  255.0685 29824 28
  256.0741 7964 7
  257.0844 248772 239
  258.0872 37704 36
  259.0815 59744 57
  285.0797 1036528 999
  287.0768 452796 436
//