ACCESSION: MSBNK-Washington_State_Univ-BML80591
RECORD_TITLE: 7-Benzyloxygramine; LC-ESI-QTOF; MS; NEGATIVE
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 0.741

CH$NAME: 7-Benzyloxygramine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₀N₂O
CH$EXACT_MASS: 280.157563
CH$SMILES: CN(C)CC1=CNC2=C1C=CC=C2OCC3=CC=CC=C3
CH$IUPAC: InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-16(15)9-6-10-17(18)21-13-14-7-4-3-5-8-14/h3-11,19H,12-13H2,1-2H3
CH$LINK: CAS 94067-27-3
CH$LINK: CHEMSPIDER 228924
CH$LINK: PUBCHEM CID:260807
CH$LINK: INCHIKEY SUZMCIRGERDWMV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20293836

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 5.435
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-004i-0090000000-336f040dbd1273590d1b
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
279.1503235 48969 999
//