ACCESSION: MSBNK-RIKEN-PR301116
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$SPLASH: splash10-00lr-0900000000-73838812258daf8d2d71
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  56.05439 12.0 12
  77.03738 20.0 20
  78.04033 22.0 22
  89.0366 27.0 27
  89.042 14.0 14
  91.04244 10.0 10
  91.04798 12.0 12
  91.05568 65.0 65
  95.16571 25.0 25
  100.99644 10.0 10
  101.0332 9.0 9
  103.0556 60.0 60
  105.06842 22.0 22
  110.0622 10.0 10
  113.48947 9.0 9
  115.03265 9.0 9
  115.05527 695.0 694
  116.03622 17.0 17
  116.04963 87.0 87
  116.05693 19.0 19
  116.06719 64.0 64
  117.05727 660.0 659
  117.07724 11.0 11
  117.45994 10.0 10
  117.51165 13.0 13
  117.55987 15.0 15
  118.05131 9.0 9
  118.06383 18.0 18
  119.06696 8.0 8
  119.07325 24.0 24
  127.05251 69.0 69
  128.04248 10.0 10
  128.05249 22.0 22
  128.06491 26.0 26
  128.1514 9.0 9
  129.05376 49.0 49
  129.05919 30.0 30
  129.70578 18.0 18
  130.04903 17.0 17
  130.06653 968.0 967
  130.95953 9.0 9
  131.06848 130.0 130
  131.07867 25.0 25
  132.02939 9.0 9
  132.08171 1000.0 999
  132.90778 13.0 13
  133.07832 42.0 42
  133.08545 80.0 80
  133.09496 9.0 9
  133.68159 9.0 9
  140.04506 20.0 20
  141.06171 9.0 9
  142.0652 407.0 407
  143.04256 10.0 10
  143.06113 21.0 21
  143.07314 215.0 215
  143.29001 10.0 10
  144.06009 18.0 18
  144.07654 60.0 60
  144.08409 92.0 92
  144.38689 12.0 12
  145.086 18.0 18
  146.25188 9.0 9
  154.45572 9.0 9
  156.0695 16.0 16
  157.06778 22.0 22
  157.07631 41.0 41
  157.08443 9.0 9
  158.04921 9.0 9
  158.06087 71.0 71
  158.08487 420.0 420
  159.07501 16.0 16
  159.09305 155.0 155
  159.10524 11.0 11
  160.07973 15.0 15
  160.09599 43.0 43
  168.07101 22.0 22
  169.0688 21.0 21
  169.07381 35.0 35
  169.08549 11.0 11
  170.05899 62.0 62
  187.08824 30.0 30
//