ACCESSION: MSBNK-BAFG-CSL2311093487
RECORD_TITLE: Diphenhydramine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-01p9-9600000000-19f9e3c8b9a37cc4fe6d
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  44.0602 3.3 90
  52.0364 1.9 52
  60.0064 3.6 98
  65.0436 9 247
  73.0108 4.9 134
  74.0181 33.5 919
  75.0263 11.2 307
  76.0339 8.1 222
  77.0418 7.4 203
  78.0497 1.8 49
  84.0035 2.2 60
  85.0101 12.8 351
  86.0174 24.1 661
  87.0248 18.3 502
  88.0324 2.3 63
  89.0402 20.8 570
  91.0583 1.1 30
  97.0093 3.7 101
  98.0157 23 631
  99.023 5.6 153
  100.0331 1.3 35
  101.0395 0.7 19
  102.0471 4.3 118
  109.0074 3.7 101
  110.0146 9.4 257
  111.023 4.7 128
  112.0312 0.4 10
  113.0382 8.6 236
  114.0484 1.1 30
  115.0542 10.7 293
  122.0142 3.4 93
  123.0223 1.1 30
  125.0401 1.3 35
  126.046 4.1 112
  127.0515 0.7 19
  134.0157 0.9 24
  137.0386 7.3 200
  138.0466 1.9 52
  139.0536 8 219
  149.0387 1.7 46
  150.0454 7.8 214
  151.055 1.4 38
  161.0377 7.9 216
  162.0464 15.6 428
  163.0541 36.4 999
  164.063 3.1 85
  165.0684 1.2 32
//