ACCESSION: MSBNK-RIKEN-PR310510
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: Annotation level-1

CH$NAME: L-Oxonoreleagnine
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C₁₁H₁₀N₂O
CH$EXACT_MASS: 186.214
CH$SMILES: O=C1NCCC2=C1NC1=CC=CC=C21
CH$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 5.53
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 187.08659

PK$SPLASH: splash10-000i-0900000000-084885ba1ed4aec57824
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  77.0407 30.0 2
  78.04094 21.0 1
  80.51866 22.0 1
  91.05441 18.0 1
  93.05333 20.0 1
  102.04494 42.0 3
  103.03085 17.0 1
  103.05971 70.0 5
  105.06997 30.0 2
  105.07593 26.0 2
  115.0545 842.0 56
  116.04179 26.0 2
  116.04832 92.0 6
  116.05585 45.0 3
  116.31501 17.0 1
  117.04229 34.0 2
  117.05721 486.0 32
  117.06709 58.0 4
  117.07988 19.0 1
  118.06167 98.0 7
  118.07373 17.0 1
  118.11878 18.0 1
  126.78635 27.0 2
  127.05081 126.0 8
  128.04501 64.0 4
  129.05667 43.0 3
  130.03615 52.0 3
  130.05084 29.0 2
  130.06578 1117.0 74
  130.7529 17.0 1
  131.06549 116.0 8
  131.07088 234.0 16
  132.04054 19.0 1
  132.05235 17.0 1
  132.08105 3655.0 243
  132.26161 19.0 1
  132.64082 20.0 1
  133.07027 26.0 2
  133.07982 126.0 8
  133.0883 316.0 21
  136.44556 17.0 1
  137.69586 19.0 1
  140.03998 19.0 1
  140.04784 48.0 3
  140.05556 49.0 3
  140.15628 20.0 1
  142.06462 1149.0 76
  143.0609 26.0 2
  143.07062 199.0 13
  143.0768 61.0 4
  144.07872 644.0 43
  144.09393 18.0 1
  145.07437 81.0 5
  145.08528 88.0 6
  145.89693 17.0 1
  146.08463 23.0 2
  150.11108 35.0 2
  154.37045 17.0 1
  154.5135 18.0 1
  156.06815 20.0 1
  157.05592 18.0 1
  157.07709 172.0 11
  157.08496 97.0 6
  157.2361 39.0 3
  158.05975 310.0 21
  158.08485 806.0 54
  158.10542 24.0 2
  159.00011 20.0 1
  159.02699 37.0 2
  159.05356 18.0 1
  159.05952 24.0 2
  159.07315 56.0 4
  159.09285 5219.0 347
  159.73224 17.0 1
  160.0708 63.0 4
  160.09535 533.0 35
  160.21631 22.0 1
  166.79831 18.0 1
  167.06613 27.0 2
  169.04517 17.0 1
  169.06441 112.0 7
  169.07635 321.0 21
  170.06198 231.0 15
  170.07889 17.0 1
  171.06505 43.0 3
  181.8217 20.0 1
  186.08153 53.0 4
  186.98384 18.0 1
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  187.05843 54.0 4
  187.08754 15018.0 999
  187.11333 17.0 1
  187.12692 300.0 20
  187.21127 17.0 1
//