ACCESSION: MSBNK-RIKEN-PR310554
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: Annotation level-1

CH$NAME: Harmine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₃H₁₂N₂O
CH$EXACT_MASS: 212.252
CH$SMILES: COC1=CC=C2C(NC3=C2C=CN=C3C)=C1
CH$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 4.11
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 213.10224

PK$SPLASH: splash10-03di-0690000000-50280af1c779d0d7d846
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  93.06199 19.0 1
  102.04455 18.0 1
  118.06622 18.0 1
  121.90229 18.0 1
  128.04828 58.0 3
  128.80849 20.0 1
  130.06674 24.0 1
  135.61108 21.0 1
  142.04855 18.0 1
  142.07051 21.0 1
  143.07047 43.0 2
  143.08142 48.0 2
  144.05731 18.0 1
  144.0657 55.0 3
  144.08104 207.0 10
  145.07214 20.0 1
  145.08325 21.0 1
  145.76779 28.0 1
  146.07788 24.0 1
  146.96309 18.0 1
  147.78731 17.0 1
  152.04672 23.0 1
  152.3316 17.0 1
  154.06334 23.0 1
  155.05106 23.0 1
  155.0587 51.0 2
  155.06906 20.0 1
  156.05927 23.0 1
  156.06659 26.0 1
  157.71471 17.0 1
  165.26724 24.0 1
  167.05151 17.0 1
  168.06567 26.0 1
  168.07613 45.0 2
  168.23564 17.0 1
  169.0587 48.0 2
  169.07739 1512.0 70
  169.45157 21.0 1
  169.98122 21.0 1
  170.08435 6037.0 279
  170.93488 17.0 1
  171.06355 17.0 1
  171.08609 693.0 32
  171.0988 41.0 2
  171.11702 17.0 1
  171.72183 23.0 1
  172.09346 65.0 3
  172.3262 19.0 1
  180.65515 19.0 1
  182.08876 18.0 1
  184.90489 18.0 1
  185.11234 46.0 2
  187.21246 25.0 1
  187.78712 20.0 1
  197.91707 22.0 1
  198.02007 23.0 1
  198.03598 20.0 1
  198.04424 26.0 1
  198.0806 4203.0 195
  198.14124 21.0 1
  198.31125 21.0 1
  198.65414 17.0 1
  198.94246 20.0 1
  199.061 21.0 1
  199.08479 873.0 40
  200.07552 35.0 2
  200.08836 61.0 3
  200.82317 17.0 1
  204.33501 24.0 1
  206.48218 17.0 1
  212.09306 26.0 1
  212.68196 19.0 1
  213.06493 91.0 4
  213.10272 21579.0 999
  213.14407 451.0 21
  213.18303 18.0 1
//