ACCESSION: MSBNK-BAFG-CSL2311093489
RECORD_TITLE: Diphenhydramine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0j4r-2900000000-b3b3294e777572ea7354
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  52.0365 2.5 20
  65.0431 17.3 138
  74.0183 15.1 121
  75.0264 9.4 75
  76.0341 17.1 137
  77.0413 18.5 148
  78.0495 12.1 97
  85.0081 2.1 16
  86.017 7 56
  87.0252 11.6 93
  88.0318 1.3 10
  89.0404 44.5 357
  91.056 6.8 54
  98.0167 7.9 63
  99.0235 5.9 47
  100.0305 3.3 26
  101.0377 1.7 13
  102.0467 35.3 283
  110.0161 1.5 12
  111.0226 2 16
  113.0385 11.9 95
  114.046 2.1 16
  115.0544 97.6 783
  125.0379 5.5 44
  126.0464 40.3 323
  127.0539 10 80
  128.0625 14.6 117
  137.0378 5 40
  138.0456 5.2 41
  139.054 62.5 501
  149.0382 3.4 27
  150.0461 49.8 399
  151.0546 51.5 413
  152.0618 29.1 233
  161.0401 2.4 19
  162.0464 11.1 89
  163.0542 124.5 999
  164.0617 76.7 615
  165.0696 100.5 806
//