ACCESSION: MSBNK-RIKEN-PR301679
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$SPLASH: splash10-014i-0900000000-e5de9e63a4471b5998be
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  76.67709 8.0 8
  77.03624 7.0 7
  78.04847 7.0 7
  84.31803 7.0 7
  89.03579 9.0 9
  101.03902 7.0 7
  103.03748 9.0 9
  103.0477 7.0 7
  103.05869 12.0 12
  113.03588 7.0 7
  115.03873 14.0 14
  115.05527 115.0 115
  115.24363 7.0 7
  116.04687 9.0 9
  116.05593 22.0 22
  116.06233 9.0 9
  117.04786 7.0 7
  117.05661 50.0 50
  118.03255 7.0 7
  118.06022 51.0 51
  118.07093 13.0 13
  126.03721 11.0 11
  128.05109 29.0 29
  140.05028 16.0 16
  140.06047 9.0 9
  141.05531 10.0 10
  142.04404 7.0 7
  142.06659 101.0 101
  143.03548 7.0 7
  143.06133 15.0 15
  143.07315 21.0 21
  144.05521 8.0 8
  144.06523 49.0 49
  144.08046 88.0 88
  155.04813 7.0 7
  155.06483 67.0 67
  156.05962 6.0 6
  156.06725 9.0 9
  157.00674 10.0 10
  160.3347 8.0 8
  166.85892 7.0 7
  168.06856 77.0 77
  169.07684 1000.0 999
  169.09724 7.0 7
  169.12088 10.0 10
  170.05098 8.0 8
  170.08488 494.0 494
  171.05727 7.0 7
  171.06662 8.0 8
  171.08441 89.0 89
  178.02733 14.0 14
//