ACCESSION: MSBNK-Washington_State_Univ-BML01059
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 POSITIVE
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 4.499
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 170
MS$FOCUSED_ION: PRECURSOR_M/Z 213.1023
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00xr-0900000000-87c0ba2a9de84a712604
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  115.055 40 27
  118.0652 48 33
  128.0448 47 32
  129.0543 43 29
  130.0675 22 15
  142.0677 37 25
  143.0666 50 34
  144.071 31 21
  144.0804 145 98
  155.0608 185 125
  168.0683 51 35
  169.0754 1269 859
  170.0828 1475 999
  170.121 43 29
  198.0747 71 48
//