MassBank Record: MSBNK-Eawag-EQ301802
ACCESSION: MSBNK-Eawag-EQ301802
RECORD_TITLE: Doxylamine; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-001i-0900000000-1ae1143763892a7aac22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0807 C4H10N+ 1 72.0808 -1.19
90.0913 C4H12NO+ 1 90.0913 -0.67
167.0729 C12H9N+ 1 167.073 -0.54
180.0805 C13H10N+ 1 180.0808 -1.59
181.0884 C13H11N+ 1 181.0886 -0.94
182.0964 C13H12N+ 1 182.0964 -0.14
226.1223 C15H16NO+ 1 226.1226 -1.46
271.1805 C17H23N2O+ 1 271.1805 -0.04
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
72.0807 10345288.6 16
90.0913 57051502.5 89
167.0729 25104160.4 39
180.0805 736368.4 1
181.0884 948818.7 1
182.0964 635967013.9 999
226.1223 3505152.6 5
271.1805 4773931.1 7
//
system version 2.2.6-SNAPSHOT