MassBank Record: MSBNK-BAFG-CSL2311108235
ACCESSION: MSBNK-BAFG-CSL2311108235
RECORD_TITLE: Diphenhydramine-N-oxide; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
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$NAME: Diphenhydramine-N-oxide
CH$COMPOUND_CLASS: Transformation_product
CH$FORMULA: C17H21NO2
CH$EXACT_MASS: 271.1572
CH$SMILES: C[N+](C)(CCOC(C1=CC=CC=C1)C2=CC=CC=C2)[O-]
CH$IUPAC: InChI=1S/C17H21NO2/c1-18(2,19)13-14-20-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
CH$LINK: CAS
3922-74-5
CH$LINK: INCHIKEY
OEQNVWKWQPTBSC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 8.07 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 272.1641
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: splash10-014i-0900000000-d81556600bc3dfb434f8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
58.0711 5.1096 14
77.0411 4.4849 12
88.0778 18.805 53
115.0541 3.0771 8
128.0617 8.2648 23
141.0694 8.0636 22
151.0539 15.3747 43
152.0624 137.1163 387
153.0683 3.4174 9
155.0855 9.7345 27
164.0597 2.0725 5
165.0701 155.1509 438
166.0773 56.5399 159
166.5636 2.9313 8
167.086 353.2648 999
183.0808 2.2896 6
//
system version 2.2.8-SNAPSHOT