ACCESSION: MSBNK-BAFG-CSL2311093488
RECORD_TITLE: Diphenhydramine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-01p9-7900000000-78f49a86a2d2423aed15
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  44.0577 1.8 27
  52.036 2.4 36
  60.0058 3.4 52
  65.0436 12.1 185
  73.0121 4 61
  74.0188 30.8 472
  75.0269 12.9 197
  76.0338 11.6 178
  77.0413 10.7 164
  78.0486 3.5 53
  84.0039 1.5 23
  85.0094 9.4 144
  86.0177 21.9 336
  87.0248 20.7 317
  88.0324 2.1 32
  89.0409 30.9 474
  91.0557 1.9 29
  97.008 2.3 35
  98.0165 18.7 286
  99.0245 6.8 104
  100.0315 2.3 35
  101.039 1.3 19
  102.0474 8.6 131
  109.0081 2.6 39
  110.0152 7.8 119
  111.0219 6.8 104
  112.0325 0.7 10
  113.0389 11.4 174
  114.0457 1.1 16
  115.0548 21.5 329
  122.014 3.6 55
  123.0233 1.1 16
  125.0383 2.1 32
  126.0462 9.2 141
  127.055 2.3 35
  128.0639 1.2 18
  134.016 0.8 12
  137.0383 8.6 131
  138.0477 3.5 53
  139.0546 14.8 227
  149.0395 1.8 27
  150.0467 17.7 271
  151.0535 3.3 50
  152.0619 1.1 16
  161.0395 9.1 139
  162.047 19.7 302
  163.0547 65.1 999
  164.0625 8.5 130
  165.0703 4 61
//