ACCESSION: MSBNK-BAFG-CSL2311093492
RECORD_TITLE: Diphenhydramine; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.09
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$NAME: Diphenhydramine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₇H₂₁NO
CH$EXACT_MASS: 255.1623
CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2
CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
CH$LINK: CAS 58-73-1
CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 7.721 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696
MS$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$SPLASH: splash10-03dr-5900000000-fbd6b30ddad4f6468567
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  52.0369 1.8 17
  60.0053 2.2 21
  65.0426 13.7 134
  73.0102 3.1 30
  74.0183 29.2 286
  75.0257 13.1 128
  76.0338 16.8 164
  77.0415 15 147
  78.0494 6.9 67
  85.0091 6.4 62
  86.017 19.2 188
  87.0242 18.5 181
  88.0313 2.9 28
  89.0404 39.3 385
  91.056 2.9 28
  97.0074 1.7 16
  98.0161 19.6 192
  99.0235 7.4 72
  100.0309 4.2 41
  101.0401 1.5 14
  102.0463 14.7 144
  109.0057 2 19
  110.0153 6.5 63
  111.022 4.5 44
  113.0383 13.6 133
  114.0485 2.1 20
  115.0542 43.8 429
  122.0149 2.8 27
  125.037 4.8 47
  126.0461 17.2 168
  127.0527 4.4 43
  128.06 2.4 23
  137.0379 8.4 82
  138.0447 4.9 48
  139.0538 30.2 296
  149.037 4 39
  150.0456 29.4 288
  151.0535 10.8 105
  152.0608 2.5 24
  161.0379 7.4 72
  162.0456 20.6 202
  163.0535 101.8 999
  164.0611 23.5 230
  165.0698 17.1 167
//