ACCESSION: MSBNK-RIKEN-PR300573
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$SPLASH: splash10-03di-0900000000-9f86685034e2fb7545ca
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  68.04459 18.0 18
  68.05036 65.0 65
  91.04903 6.0 6
  91.0567 17.0 17
  94.04076 15.0 15
  103.05969 15.0 15
  104.15285 7.0 7
  105.05872 10.0 10
  105.07089 57.0 57
  106.07199 12.0 12
  115.04828 54.0 54
  115.05624 117.0 117
  116.05301 19.0 19
  116.05971 9.0 9
  117.05642 86.0 86
  117.06887 9.0 9
  118.06102 9.0 9
  118.06867 13.0 13
  118.07286 5.0 5
  120.03158 6.0 6
  127.05537 31.0 31
  128.06168 29.0 29
  129.05818 20.0 20
  129.06921 37.0 37
  129.0761 15.0 15
  130.05913 7.0 7
  130.06891 33.0 33
  131.05013 62.0 62
  131.07068 16.0 16
  131.07831 17.0 17
  131.08417 6.0 6
  132.06993 9.0 9
  132.08145 99.0 99
  132.08652 47.0 47
  133.04523 18.0 18
  133.05725 13.0 13
  133.06879 59.0 59
  133.08073 10.0 10
  134.02588 5.0 5
  134.05667 21.0 21
  134.06285 11.0 11
  136.54346 6.0 6
  137.56918 9.0 9
  139.05812 26.0 26
  140.04642 5.0 5
  140.05182 7.0 7
  141.04356 5.0 5
  141.05942 14.0 14
  142.02937 6.0 6
  142.06551 65.0 65
  143.05171 11.0 11
  143.07382 70.0 70
  144.04509 25.0 25
  145.04463 16.0 16
  145.05466 28.0 28
  146.06573 39.0 39
  146.10193 9.0 9
  154.06572 21.0 21
  155.06219 5.0 5
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  156.04662 5.0 5
  156.07079 18.0 18
  156.0825 61.0 61
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  158.04178 12.0 12
  158.06056 144.0 144
  159.04688 6.0 6
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  160.05234 5.0 5
  160.07608 1000.0 999
  161.07834 72.0 72
  162.08466 9.0 9
  166.06139 47.0 47
  167.06122 20.0 20
  167.07365 68.0 68
  169.04854 9.0 9
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  173.08112 7.0 7
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  183.06886 117.0 117
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  187.08321 22.0 22
  199.08815 10.0 10
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  201.10297 203.0 203
//