ACCESSION: MSBNK-BAFG-CSL2311093499
RECORD_TITLE: Diphenhydramine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-0j4r-3900000000-f03609eccd098e0cfdc8
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  44.0579 1.9 12
  60.0025 2.1 13
  65.0436 21.6 137
  73.0112 2.2 14
  74.0189 27.8 177
  75.0262 14.3 91
  76.0341 24.1 153
  77.0414 22.7 144
  78.0492 13.6 86
  85.0099 5.1 32
  86.0167 16 102
  87.025 19.2 122
  88.0309 2.2 14
  89.0406 56 357
  91.0548 6.4 40
  98.0163 16.6 105
  99.0239 8.6 54
  100.0312 4.6 29
  101.0389 3.2 20
  102.0471 32.1 204
  110.0146 4.4 28
  111.0233 4.2 26
  113.0393 17.3 110
  114.0468 2.5 15
  115.0546 83.1 529
  122.0141 1.7 10
  125.0381 8.1 51
  126.0464 35.7 227
  127.0547 11.6 73
  128.0618 9.2 58
  137.0384 8.2 52
  138.047 6 38
  139.0546 59.6 379
  149.0389 4.2 26
  150.0467 52.5 334
  151.0542 33 210
  152.0625 11.5 73
  161.0413 5.5 35
  162.0468 21.3 135
  163.0542 156.7 999
  164.0623 62.5 398
  165.0699 55.1 351
//