ACCESSION: MSBNK-RIKEN-PR301132
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$SPLASH: splash10-00lr-0900000000-42c2ae3c2bdab375958e
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  56.05106 8.0 8
  77.04012 23.0 23
  81.04794 6.0 6
  89.0399 30.0 30
  89.04295 12.0 12
  90.04005 9.0 9
  90.04827 32.0 32
  91.05805 34.0 34
  91.56786 8.0 8
  93.05709 21.0 21
  103.03905 6.0 6
  103.0542 121.0 121
  104.05176 10.0 10
  104.05573 16.0 16
  105.05407 6.0 6
  105.0704 64.0 64
  105.0798 6.0 6
  106.0698 15.0 15
  106.08495 9.0 9
  106.10386 7.0 7
  115.03338 7.0 7
  115.05054 210.0 210
  115.05576 541.0 540
  115.09922 7.0 7
  115.91965 6.0 6
  116.03979 16.0 16
  116.04571 37.0 37
  116.05226 81.0 81
  116.05816 41.0 41
  116.06443 12.0 12
  117.04728 29.0 29
  117.05923 520.0 519
  117.07173 69.0 69
  118.05968 51.0 51
  120.55753 7.0 7
  121.44978 7.0 7
  125.69428 6.0 6
  127.05382 34.0 34
  128.04506 50.0 50
  128.05486 19.0 19
  128.06381 9.0 9
  129.05426 13.0 13
  129.06102 37.0 37
  129.54004 6.0 6
  130.02309 7.0 7
  130.02841 9.0 9
  130.0661 1000.0 999
  130.48337 9.0 9
  131.0405 10.0 10
  131.06282 20.0 20
  131.06914 44.0 44
  131.075 66.0 66
  132.03218 9.0 9
  132.06706 41.0 41
  132.08189 891.0 890
  133.07716 38.0 38
  133.08502 65.0 65
  133.09042 21.0 21
  137.67357 8.0 8
  140.05171 123.0 123
  141.02812 6.0 6
  141.04247 8.0 8
  141.64166 7.0 7
  142.06509 472.0 472
  143.06033 20.0 20
  143.07196 173.0 173
  144.07161 26.0 26
  144.08078 179.0 179
  145.07872 8.0 8
  145.08514 13.0 13
  145.29852 7.0 7
  149.91759 6.0 6
  152.60048 15.0 15
  157.05077 7.0 7
  157.06358 6.0 6
  157.07689 117.0 117
  158.05232 28.0 28
  158.0643 80.0 80
  158.08344 279.0 279
  158.13968 6.0 6
  159.06433 8.0 8
  159.09157 252.0 252
  159.10939 7.0 7
  160.07448 9.0 9
  160.08092 8.0 8
  160.09541 28.0 28
  160.10918 6.0 6
  161.09702 21.0 21
  167.05998 8.0 8
  169.07115 37.0 37
  169.08167 44.0 44
  169.97943 7.0 7
  170.04785 6.0 6
  170.0592 32.0 32
  170.06682 18.0 18
  187.07556 15.0 15
  187.08594 57.0 57
  187.09477 36.0 36
//