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MassBank Record: MSBNK-Eawag-EQ301801

Doxylamine; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ301801
RECORD_TITLE: Doxylamine; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3018

CH$NAME: Doxylamine
CH$NAME: N,N-dimethyl-2-(1-phenyl-1-pyridin-2-yl-ethoxy)ethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H22N2O
CH$EXACT_MASS: 270.17321
CH$SMILES: CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C
CH$IUPAC: InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3
CH$LINK: CAS 469-21-6
CH$LINK: HMDB HMDB01936
CH$LINK: PUBCHEM CID:3162
CH$LINK: INCHIKEY HCFDWZZGGLSKEP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3050
CH$LINK: COMPTOX DTXSID1022970

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 271.1806
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1805
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-001i-1920000000-07b98b36c7ef5d9ad048
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0807 C4H10N+ 1 72.0808 -1.05
  90.0913 C4H12NO+ 1 90.0913 -0.67
  167.0725 C12H9N+ 1 167.073 -2.7
  180.0804 C13H10N+ 1 180.0808 -1.98
  182.0964 C13H12N+ 1 182.0964 -0.2
  226.1221 C15H16NO+ 1 226.1226 -2.61
  271.1804 C17H23N2O+ 1 271.1805 -0.26
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  72.0807 6053939.8 12
  90.0913 85420624.5 181
  167.0725 7851608.6 16
  180.0804 746049 1
  182.0964 471229324 999
  226.1221 2026433.8 4
  271.1804 121881654.1 258
//

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