ACCESSION: MSBNK-Washington_State_Univ-BML81356
RECORD_TITLE: Harmalol; 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 0.387

CH$NAME: Harmalol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₂N₂O
CH$EXACT_MASS: 200.094963
CH$SMILES: CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1
CH$IUPAC: InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3
CH$LINK: CAS 525-57-5
CH$LINK: CHEMSPIDER 4510170
CH$LINK: PUBCHEM CID:5353656
CH$LINK: INCHIKEY CRQDWQWZCNKKAC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90975692

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 2.854
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0002-0900000000-b0acf8dbd22388ba49e3
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
199.0877235 176618 999
//