ACCESSION: MSBNK-RIKEN-PR300843
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$SPLASH: splash10-01b9-0900000000-f1568fc339f0dc61ab72
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  86.34908 12.0 12
  89.03929 12.0 12
  90.04822 13.0 13
  93.0631 15.0 15
  99.03034 16.0 16
  101.03494 12.0 12
  102.03194 10.0 10
  102.03849 20.0 20
  102.04715 15.0 15
  115.05453 71.0 71
  116.04411 16.0 16
  117.05916 31.0 31
  118.06822 33.0 33
  119.06966 19.0 19
  124.03016 16.0 16
  126.03567 28.0 28
  128.041 10.0 10
  128.05002 49.0 49
  130.05872 26.0 26
  140.04449 13.0 13
  141.04457 11.0 11
  141.05504 23.0 23
  142.06656 17.0 17
  143.06445 27.0 27
  143.07535 12.0 12
  144.06491 71.0 71
  144.08049 91.0 91
  152.04068 11.0 11
  153.0376 30.0 30
  153.04576 10.0 10
  153.05595 24.0 24
  153.84172 12.0 12
  155.05988 24.0 24
  155.06779 12.0 12
  156.06906 19.0 19
  167.05421 15.0 15
  168.04855 12.0 12
  168.06711 49.0 49
  169.04068 30.0 30
  169.05014 21.0 21
  169.07585 1000.0 999
  169.4549 15.0 15
  170.07883 251.0 251
  170.08708 394.0 394
  171.08603 58.0 58
  172.08388 11.0 11
  172.09369 12.0 12
  174.04367 11.0 11
  197.06664 10.0 10
//