ACCESSION: MSBNK-RIKEN-PR300874
RECORD_TITLE: Harmine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Harmine
CH$COMPOUND_CLASS: Harmala alkaloids
CH$FORMULA: C₁₃H₁₂N₂O
CH$EXACT_MASS: 212.252
CH$SMILES: COC1=CC2=C(C=C1)C1=CC=NC(C)=C1N2
CH$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: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.10535
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 213.1022395

PK$SPLASH: splash10-01b9-0900000000-545fe3b6b371f701b6f3
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  66.04649 16.0 16
  75.02568 14.0 14
  90.04659 17.0 17
  93.06027 14.0 14
  102.03546 16.0 16
  103.03584 16.0 16
  103.05196 33.0 33
  103.05706 49.0 49
  114.02172 16.0 16
  114.03626 16.0 16
  115.05356 48.0 48
  116.04401 19.0 19
  117.05619 14.0 14
  117.06497 37.0 37
  117.10331 14.0 14
  118.06849 15.0 15
  128.03809 20.0 20
  128.04736 49.0 49
  128.05605 36.0 36
  129.04958 18.0 18
  140.04576 50.0 50
  140.05685 30.0 30
  142.0654 96.0 96
  143.03294 16.0 16
  143.05008 20.0 20
  143.05754 15.0 15
  143.07103 16.0 16
  144.07254 46.0 46
  144.08229 113.0 113
  144.09215 38.0 38
  145.05742 14.0 14
  146.88069 14.0 14
  152.05298 20.0 20
  153.03244 13.0 13
  153.04675 47.0 47
  155.0619 187.0 187
  168.06851 111.0 111
  169.04707 22.0 22
  169.05658 14.0 14
  169.07632 1000.0 999
  170.08206 588.0 587
  170.32085 13.0 13
  171.07634 20.0 20
  171.086 78.0 78
  171.09608 15.0 15
  174.16704 14.0 14
  198.08067 31.0 31
//