ACCESSION: MSBNK-Eawag-EA284613
RECORD_TITLE: Atomoxetine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2846

CH$NAME: Atomoxetine
CH$NAME: (3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-1-propanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₁NO
CH$EXACT_MASS: 255.1623
CH$SMILES: c1c(c(ccc1)O[C@@H](c1ccccc1)CCNC)C
CH$IUPAC: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
CH$LINK: CAS 83015-26-3
CH$LINK: KEGG D07473
CH$LINK: PUBCHEM CID:54841
CH$LINK: INCHIKEY VHGCDTVCOLNTBX-QGZVFWFLSA-N
CH$LINK: CHEMSPIDER 49516
CH$LINK: COMPTOX DTXSID9044297

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 30000
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 8.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 256.1706
MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696
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 1.3.1

PK$SPLASH: splash10-014l-3900000000-4529fcb6c89f3acafac9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.04
  115.0542 C9H7+ 1 115.0542 -0.06
  117.0698 C9H9+ 1 117.0699 -0.4
  121.0648 C8H9O+ 1 121.0648 -0.09
  154.0778 C12H10+ 1 154.0777 0.64
  182.0728 C13H10O+ 1 182.0726 0.73
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  91.0542 40434.2 681
  115.0542 15115.2 254
  117.0698 59264.4 999
  121.0648 15499.2 261
  154.0778 10086.7 170
  182.0728 14311.1 241
//