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MassBank Record: MSBNK-RIKEN-PR301100

L-Oxonoreleagnine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR301100
RECORD_TITLE: L-Oxonoreleagnine; 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$NAME: L-Oxonoreleagnine
CH$COMPOUND_CLASS: Beta carbolines
CH$FORMULA: C11H10N2O
CH$EXACT_MASS: 186.214
CH$SMILES: OC1=NCCC2=C1NC1=CC=CC=C21
CH$IUPAC: InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14)
CH$LINK: INCHIKEY FZHZQHNKCPJTNQ-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 5.526134
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 187.0865894

PK$SPLASH: splash10-00lr-0900000000-d8a2fa893ec241153f41
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  71.14901 14.0 14
  72.60664 7.0 7
  82.04537 8.0 8
  82.05499 17.0 17
  89.03355 6.0 6
  89.0387 29.0 29
  89.55692 8.0 8
  90.04072 9.0 9
  91.055 15.0 15
  93.05265 6.0 6
  93.06149 14.0 14
  97.12287 7.0 7
  102.04559 6.0 6
  103.05748 37.0 37
  104.05221 15.0 15
  104.06078 9.0 9
  105.07052 76.0 76
  112.2868 6.0 6
  114.04154 11.0 11
  115.05499 716.0 715
  115.1691 8.0 8
  116.04918 83.0 83
  116.05869 52.0 52
  117.05811 717.0 716
  118.05788 19.0 19
  118.06557 52.0 52
  118.2219 11.0 11
  119.07105 7.0 7
  119.07652 8.0 8
  127.03121 11.0 11
  127.03815 8.0 8
  127.05734 86.0 86
  128.04749 34.0 34
  128.05829 20.0 20
  129.05029 17.0 17
  129.05988 41.0 41
  130.06599 813.0 812
  130.1851 9.0 9
  131.06261 25.0 25
  131.07133 146.0 146
  131.08528 7.0 7
  131.88431 6.0 6
  132.04355 7.0 7
  132.05595 9.0 9
  132.08125 1000.0 999
  133.08351 110.0 110
  133.10501 7.0 7
  134.11192 6.0 6
  134.724 6.0 6
  135.27983 7.0 7
  140.05367 90.0 90
  141.05025 9.0 9
  141.05754 17.0 17
  141.97263 8.0 8
  142.0313 8.0 8
  142.06491 424.0 424
  143.06776 147.0 147
  143.07608 75.0 75
  143.08684 8.0 8
  144.03839 10.0 10
  144.07971 164.0 164
  146.08958 8.0 8
  147.3898 7.0 7
  152.0506 13.0 13
  154.03844 9.0 9
  155.56648 6.0 6
  157.06094 15.0 15
  157.07654 33.0 33
  157.08438 16.0 16
  158.04663 6.0 6
  158.06276 71.0 71
  158.08353 338.0 338
  159.05956 15.0 15
  159.08723 158.0 158
  159.09755 132.0 132
  160.09024 29.0 29
  160.10089 17.0 17
  161.061 7.0 7
  161.51186 7.0 7
  168.06856 8.0 8
  169.06763 20.0 20
  169.08022 51.0 51
  170.05197 11.0 11
  170.06487 33.0 33
  170.07208 13.0 13
  170.08629 23.0 23
  170.13605 8.0 8
  187.0797 35.0 35
  187.0903 37.0 37
//

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