ACCESSION: MSBNK-Washington_State_Univ-BML82328
RECORD_TITLE: Vanillin; LC-APCI-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 0.504

CH$NAME: Vanillin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.047344
CH$SMILES: COC1=C(C=CC(=C1)C=O)O
CH$IUPAC: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
CH$LINK: CAS 121-33-5
CH$LINK: CHEMSPIDER 13860434
CH$LINK: PUBCHEM CID:1183
CH$LINK: INCHIKEY MWOOGOJBHIARFG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0021969

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-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 3.729
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0udi-0900000000-66ed3dbbb13436ca389e
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
151.0400235 1298153 999
//