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MassBank Record: BML01068

Harmine; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01068
RECORD_TITLE: Harmine; LC-ESI-QTOF; MS2; CE 40 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 0.613

CH$NAME: Harmine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H12N2O
CH$EXACT_MASS: 212.094963
CH$SMILES: CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC
CH$IUPAC: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
CH$LINK: CAS 442-51-3
CH$LINK: CHEMSPIDER 4444445
CH$LINK: PUBCHEM CID:5280953
CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30196066

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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 4.509
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 168
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0877
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014j-0900000000-f96154ced990a53da1ed
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  167.0599 29 47
  168.0613 32 52
  168.0692 615 999
  168.1066 31 50
  195.0472 23 37
  195.0555 232 377
  196.0651 225 365
  196.0729 28 45
//

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