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MassBank Record: MSBNK-RIKEN-PR301136

L-Oxonoreleagnine; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR301136
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$SPLASH: splash10-0159-0900000000-37b02733200c4e021466
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  65.04669 71.0 71
  88.01807 44.0 44
  89.03888 54.0 54
  101.03549 51.0 51
  103.05295 142.0 142
  103.05878 213.0 213
  104.05844 76.0 76
  112.0312 59.0 59
  113.03853 66.0 66
  115.05554 1000.0 999
  116.0451 61.0 61
  116.05028 123.0 123
  116.06075 105.0 105
  117.04608 47.0 47
  117.05321 142.0 142
  117.05964 304.0 304
  127.0472 56.0 56
  128.05499 44.0 44
  129.03333 54.0 54
  129.05717 44.0 44
  130.0629 613.0 612
  130.07681 71.0 71
  131.06548 76.0 76
  132.07997 206.0 206
  132.08693 56.0 56
  140.04865 47.0 47
  141.05055 49.0 49
  142.06705 174.0 174
  157.07748 51.0 51
  157.08633 54.0 54
  158.08563 49.0 49
  168.06892 47.0 47
  178.76822 42.0 42
  187.08977 380.0 380
//

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