ACCESSION: MSBNK-BAFG-CSL23111018607
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Diazepam
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₁₃ClN₂O
CH$EXACT_MASS: 284.0716
CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
CH$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: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.181 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0w2i-9800000000-865f61a0f3d30a37a03c
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  35.9991 1.5 11
  37.0069 10.9 82
  38.0144 8 60
  39.0226 33.6 255
  46.9677 1.9 14
  48.9832 4.2 31
  49.0071 2.5 19
  50.0145 23.5 178
  51.0226 47.7 362
  59.9977 4.4 33
  61.0063 22.8 173
  61.9783 1.4 10
  62.0143 39.4 299
  63.0221 85.9 653
  64.0176 2.1 15
  64.03 5 38
  65.038 25.5 193
  72.9837 25.2 191
  73.0062 14.3 108
  74.0143 59.7 453
  75.0222 51.7 393
  76.0171 5.6 42
  76.0296 10.8 82
  77.0381 40.1 304
  78.0339 2.2 16
  78.045 3.5 26
  84.9831 4.8 36
  85.0065 3.7 28
  86.0135 10.3 78
  87.0219 12.9 98
  88.0168 4 30
  88.0296 5.9 44
  89.0378 131.4 999
  90.0459 11.8 89
  91.053 15.7 119
  96.9835 2 15
  98.0139 16 121
  99.0099 52.8 401
  100.0174 50 380
  101.0377 6.8 51
  102.0327 5.6 42
  102.0451 8.4 63
  104.0479 2.6 19
  108.9823 1.9 14
  109.0064 1.4 10
  110.0138 4.1 31
  110.9993 5.9 44
  111.0212 3.3 25
  112.0143 1.4 10
  113.0379 13.7 104
  114.0323 7.1 53
  115.0532 32.7 248
  116.0477 6.7 50
  117.0564 8 60
  118.067 1.4 10
  122.0126 4.1 31
  123.0006 1.7 12
  123.0226 5 38
  124.0285 3.9 29
  125.0375 16.4 124
  126.0445 23 174
  127.0484 10.4 79
  128.0531 6.1 46
  129.0488 2.1 15
  137.0374 10.9 82
  138.0448 5.7 43
  139.0528 29.1 221
  140.0496 7.6 57
  149.0381 18.3 139
  150.0454 82 623
  151.0533 69.3 526
  152.0597 32.1 244
  153.0573 7.1 53
  161.0376 8.3 63
  162.046 16.3 123
  163.0535 83.5 634
  164.0596 32 243
  165.0691 20.4 155
  174.0452 3.6 27
  175.0419 10.1 76
  176.0515 16.2 123
  177.0566 39.8 302
  178.0646 23.2 176
  179.068 5.2 39
  188.0479 7.7 58
  189.0565 4.2 31
  190.0635 8.8 66
  191.0747 2.9 22
  201.0589 2 15
  202.0597 2.2 16
  203.0597 4.9 37
  204.0643 3.8 28
  205.0742 4.3 32
//