ACCESSION: MSBNK-RIKEN-PR301703
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 4.073216
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$SPLASH: splash10-014i-0900000000-6048c13e06687fc4eecf
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  71.64875 6.0 6
  89.04239 6.0 6
  93.05911 33.0 33
  94.06694 7.0 7
  100.02348 12.0 12
  101.03944 6.0 6
  102.03544 6.0 6
  102.04667 15.0 15
  103.05284 13.0 13
  104.048 7.0 7
  115.03864 10.0 10
  115.04981 15.0 15
  115.05415 45.0 45
  116.04784 18.0 18
  117.05537 40.0 40
  117.06258 23.0 23
  118.0631 32.0 32
  118.07067 9.0 9
  119.06134 18.0 18
  119.07333 7.0 7
  125.04341 7.0 7
  126.032 13.0 13
  126.0407 7.0 7
  127.03873 7.0 7
  128.04311 28.0 28
  128.05005 21.0 21
  129.04961 7.0 7
  130.06454 6.0 6
  132.07872 8.0 8
  140.05315 8.0 8
  141.05858 22.0 22
  142.06218 8.0 8
  142.07059 9.0 9
  143.01366 8.0 8
  143.05852 22.0 22
  143.06865 24.0 24
  143.08072 11.0 11
  144.06158 24.0 24
  144.07935 211.0 211
  145.06432 6.0 6
  145.07555 30.0 30
  148.37308 9.0 9
  153.0435 43.0 43
  154.04326 8.0 8
  154.95767 8.0 8
  155.05945 90.0 90
  168.06717 65.0 65
  168.07733 6.0 6
  169.07591 1000.0 999
  169.11092 11.0 11
  169.72849 14.0 14
  170.0611 9.0 9
  170.08456 481.0 481
  171.08685 36.0 36
  171.91653 12.0 12
  198.08246 19.0 19
//