ACCESSION: MSBNK-RIKEN-PR301691
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$SPLASH: splash10-01b9-0900000000-c3b27bd3b7112e38c7f6
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  89.03754 17.0 17
  90.04325 8.0 8
  92.0485 12.0 12
  93.05505 48.0 48
  93.06432 28.0 28
  102.0368 8.0 8
  102.0512 9.0 9
  103.05375 25.0 25
  113.04253 14.0 14
  115.04186 14.0 14
  115.05533 64.0 64
  116.04584 12.0 12
  116.05514 16.0 16
  116.0626 10.0 10
  117.05518 31.0 31
  117.06765 7.0 7
  118.04475 12.0 12
  118.0612 19.0 19
  118.07043 13.0 13
  126.02912 13.0 13
  127.0327 16.0 16
  128.05234 63.0 63
  129.05463 10.0 10
  130.04134 8.0 8
  130.05806 15.0 15
  130.06253 8.0 8
  140.04126 7.0 7
  140.047 9.0 9
  141.05916 13.0 13
  142.05476 11.0 11
  142.0667 31.0 31
  143.06664 14.0 14
  143.07561 38.0 38
  144.06728 101.0 101
  144.08124 99.0 99
  144.08699 29.0 29
  145.06403 8.0 8
  145.08037 26.0 26
  145.08984 10.0 10
  146.06007 11.0 11
  152.04755 7.0 7
  153.04362 28.0 28
  153.05048 29.0 29
  154.06494 9.0 9
  155.04643 7.0 7
  155.06082 131.0 131
  157.88113 8.0 8
  168.0627 25.0 25
  168.0744 44.0 44
  169.04425 18.0 18
  169.07663 1000.0 999
  169.13237 9.0 9
  169.40628 8.0 8
  169.58182 7.0 7
  170.08279 506.0 505
  170.85344 7.0 7
  171.08723 87.0 87
  172.09789 8.0 8
  183.71028 7.0 7
  197.07051 29.0 29
  198.06857 14.0 14
  198.08107 19.0 19
  199.08769 7.0 7
  202.08676 9.0 9
//