ACCESSION: MSBNK-Eawag-EQ301806
RECORD_TITLE: Doxylamine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-072ffba5139b7324d27a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.37
  72.0807 C4H10N+ 1 72.0808 -1.05
  90.0913 C4H12NO+ 1 90.0913 -0.89
  96.0443 C5H6NO+ 1 96.0444 -1.46
  104.0494 C7H6N+ 1 104.0495 -0.44
  134.0599 C8H8NO+ 1 134.06 -0.75
  139.0539 C11H7+ 1 139.0542 -2.13
  166.0652 C12H8N+ 1 166.0651 0.63
  167.073 C12H9N+ 1 167.073 0.12
  180.0806 C13H10N+ 1 180.0808 -1.03
  181.0883 C13H11N+ 1 181.0886 -1.61
  182.0963 C13H12N+ 1 182.0964 -0.58
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.065 1421269.9 2
  72.0807 15059596.9 22
  90.0913 5002133.6 7
  96.0443 1507182.7 2
  104.0494 1737083.4 2
  134.0599 727616.4 1
  139.0539 1516887.4 2
  166.0652 8637087.2 12
  167.073 672478438.4 999
  180.0806 6326187.4 9
  181.0883 4458508.5 6
  182.0963 16987507.3 25
//