ACCESSION: MSBNK-RIKEN-PR300591
RECORD_TITLE: Harmalol; 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$NAME: Harmalol
CH$COMPOUND_CLASS: Harmala alkaloids
CH$FORMULA: C₁₂H₁₂N₂O
CH$EXACT_MASS: 200.241
CH$SMILES: CC1=C2NC3=CC(=O)C=CC3=C2CCN1
CH$IUPAC: InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3
CH$LINK: INCHIKEY CRQDWQWZCNKKAC-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 3.0593
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 201.1022395

PK$SPLASH: splash10-03di-0900000000-762c9259e3fa3b9f5ee0
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  68.04536 5.0 5
  68.05195 36.0 36
  69.05325 6.0 6
  69.05779 14.0 14
  80.03603 6.0 6
  84.0201 7.0 7
  91.05437 13.0 13
  91.0602 9.0 9
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  92.05737 6.0 6
  95.27657 8.0 8
  95.34278 10.0 10
  103.0541 39.0 39
  105.05137 6.0 6
  105.0715 39.0 39
  114.03119 8.0 8
  115.05489 151.0 151
  115.87896 5.0 5
  116.0547 13.0 13
  117.04023 9.0 9
  117.05609 91.0 91
  117.06932 25.0 25
  118.05576 11.0 11
  118.06258 7.0 7
  118.06702 7.0 7
  119.07104 18.0 18
  128.05663 6.0 6
  128.06375 7.0 7
  129.06985 42.0 42
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  131.07614 26.0 26
  132.04274 11.0 11
  132.08038 142.0 142
  133.05017 17.0 17
  133.05661 19.0 19
  133.08539 16.0 16
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  140.05492 9.0 9
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  142.06265 53.0 53
  142.07132 17.0 17
  143.05391 10.0 10
  143.07301 38.0 38
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  160.0766 1000.0 999
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  166.06943 55.0 55
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  187.08325 30.0 30
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  201.10252 172.0 172
  201.12515 5.0 5
  201.15733 5.0 5
//