ACCESSION: MSBNK-RIKEN-PR300858
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$SPLASH: splash10-014i-0900000000-c92c783c53ee2b2d1bca
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  93.05695 66.0 66
  101.03117 14.0 14
  101.03735 12.0 12
  101.96612 17.0 17
  102.0276 14.0 14
  102.04607 43.0 43
  103.05489 12.0 12
  115.05476 115.0 115
  115.06067 45.0 45
  117.05655 33.0 33
  117.07056 13.0 13
  118.06664 11.0 11
  127.0427 13.0 13
  128.04932 51.0 51
  140.04666 11.0 11
  142.06696 87.0 87
  144.06329 13.0 13
  144.07298 46.0 46
  144.08063 183.0 183
  145.06773 16.0 16
  145.07385 15.0 15
  153.03203 17.0 17
  153.04753 24.0 24
  153.05957 13.0 13
  155.0531 30.0 30
  155.06064 35.0 35
  155.06805 33.0 33
  156.0672 53.0 53
  168.07318 58.0 58
  169.05791 23.0 23
  169.07672 1000.0 999
  170.07149 93.0 93
  170.08629 413.0 413
  170.29985 11.0 11
  171.08395 44.0 44
  171.09196 12.0 12
  172.05627 13.0 13
  173.0802 11.0 11
  199.08983 17.0 17
//