ACCESSION: MSBNK-BAFG-CSL2311094251
RECORD_TITLE: N-desmethyl-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$NAME: N-desmethyl-diphenhydramine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₆H₁₉NO
CH$EXACT_MASS: 241.1467
CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2
CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
CH$LINK: CAS 17471-10-2
CH$LINK: INCHIKEY AGSLYHYWLYGAOU-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 7.557 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 242.1539
MS$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$SPLASH: splash10-03dr-7900000000-72c49a957308d74ed0ea
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  60.0036 1.9 45
  65.0425 7.6 180
  73.011 2.1 49
  74.0185 18.7 443
  75.0252 7.7 182
  76.0333 7.3 173
  77.0412 7.3 173
  78.0498 2.7 64
  84.0014 0.8 18
  85.0102 5 118
  86.0168 12.4 294
  87.0247 10.3 244
  88.0338 1.3 30
  89.0404 20 474
  91.0554 0.9 21
  97.0099 1.1 26
  98.0155 10.6 251
  99.0234 4 94
  100.0307 1.4 33
  101.0395 1 23
  102.0478 6.1 144
  109.0084 1.1 26
  110.0153 4 94
  111.0216 2.7 64
  113.0396 6.1 144
  114.0469 1.2 28
  115.0539 13.9 329
  122.0159 1.9 45
  123.0218 0.7 16
  125.0395 1.7 40
  126.0454 5.7 135
  127.0544 1.4 33
  128.0614 0.8 18
  137.0382 5 118
  138.0477 2.2 52
  139.0537 11.1 263
  149.0389 1.4 33
  150.0458 10.2 242
  151.053 2.3 54
  152.0625 1 23
  161.0392 5.5 130
  162.0468 12.1 287
  163.0549 42.1 999
  164.0623 6.8 161
  165.0705 3.4 80
//