ACCESSION: MSBNK-Washington_State_Univ-BML01380
RECORD_TITLE: 7-Benzyloxytryptamine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.747

CH$NAME: 7-Benzyloxytryptamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₈N₂O
CH$EXACT_MASS: 266.141913
CH$SMILES: C1=CC=C(C=C1)COC2=CC=CC3=C2NC=C3CCN
CH$IUPAC: InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2
CH$LINK: CAS 31677-75-5
CH$LINK: CHEMSPIDER 228923
CH$LINK: PUBCHEM CID:260806
CH$LINK: INCHIKEY JOYGWYISRWPUIM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60293835

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.468
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 250
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0090000000-8ead4c0a33a2c3a06c8f
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  130.0644 28 6
  159.0668 33 8
  172.0725 62 14
  238.1228 35 8
  250.1221 4353 999
//