ACCESSION: MSBNK-RIKEN-PR300765
RECORD_TITLE: Ormosanine; 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$NAME: Ormosanine
CH$COMPOUND_CLASS: Ormosia-type alkaloids
CH$FORMULA: C₂₀H₃₅N₃
CH$EXACT_MASS: 317.521
CH$SMILES: C1CC[C@@H](NC1)[C@]12C[C@@H](C[C@@H]3CCCN[C@@H]13)[C@H]1CCCCN1C2
CH$IUPAC: InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16+,17+,18+,19+,20+/m0/s1
CH$LINK: INCHIKEY YUKCLPPRYNXRAF-RFVXBFLTSA-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 2.244817
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 318.2903746

PK$SPLASH: splash10-001j-8920000000-75f3ad896b28e47cc6ee
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  70.0614 40.0 40
  70.066 78.0 78
  70.07024 118.0 118
  79.04927 46.0 46
  79.05833 40.0 40
  80.05212 37.0 37
  82.07147 27.0 27
  84.08027 1000.0 999
  84.08788 116.0 116
  84.11886 29.0 29
  85.07937 53.0 53
  91.18555 33.0 33
  92.05087 40.0 40
  93.07637 30.0 30
  94.07989 41.0 41
  96.07879 88.0 88
  97.54083 53.0 53
  98.09752 872.0 871
  100.09696 43.0 43
  100.12212 33.0 33
  105.05996 40.0 40
  105.07135 27.0 27
  105.07749 53.0 53
  106.05933 115.0 115
  107.09144 40.0 40
  110.10339 129.0 129
  120.07581 46.0 46
  122.09726 48.0 48
  122.10286 73.0 73
  123.10214 49.0 49
  124.08626 48.0 48
  124.11246 177.0 177
  129.06569 30.0 30
  130.06981 77.0 77
  130.07892 32.0 32
  131.0704 70.0 70
  131.07968 37.0 37
  132.09837 57.0 57
  133.09903 33.0 33
  134.09404 48.0 48
  135.10271 43.0 43
  135.11165 43.0 43
  138.12276 56.0 56
  142.07265 48.0 48
  145.10268 53.0 53
  146.09331 30.0 30
  148.10361 33.0 33
  148.11325 69.0 69
  149.12212 46.0 46
  150.12256 27.0 27
  155.09225 32.0 32
  156.09009 46.0 46
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  158.09055 43.0 43
  159.09552 64.0 64
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  161.12041 54.0 54
  161.13045 45.0 45
  164.14821 69.0 69
  171.10895 40.0 40
  173.1205 43.0 43
  174.11652 70.0 70
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  185.13367 56.0 56
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  190.15839 70.0 70
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  192.15063 29.0 29
  197.11925 37.0 37
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  212.15268 32.0 32
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  234.22621 67.0 67
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  236.22379 32.0 32
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  301.24359 35.0 35
  318.2973 75.0 75
//