ACCESSION: MSBNK-RIKEN-PR300747
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$SPLASH: splash10-000t-9811000000-44e492a607f0eefb2eaf
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  56.05104 68.0 68
  68.01795 97.0 97
  70.06089 63.0 63
  71.07029 57.0 57
  77.04037 57.0 57
  79.05234 32.0 32
  81.07391 39.0 39
  84.07065 37.0 37
  84.07944 616.0 615
  91.05427 57.0 57
  93.0695 78.0 78
  96.079 78.0 78
  98.09668 1000.0 999
  99.09093 32.0 32
  99.10007 125.0 125
  105.06895 41.0 41
  106.06643 41.0 41
  107.08348 37.0 37
  109.10043 32.0 32
  110.08981 91.0 91
  112.11377 58.0 58
  115.03323 34.0 34
  117.06767 32.0 32
  118.07587 41.0 41
  120.07807 32.0 32
  122.09401 45.0 45
  127.42737 44.0 44
  128.06674 58.0 58
  129.06741 37.0 37
  129.08025 29.0 29
  131.08665 42.0 42
  132.08018 42.0 42
  134.09384 76.0 76
  134.10005 97.0 97
  140.96523 31.0 31
  141.06812 36.0 36
  143.08797 68.0 68
  146.09514 96.0 96
  147.10037 76.0 76
  147.11423 36.0 36
  148.11865 32.0 32
  155.0768 37.0 37
  160.11211 193.0 193
  161.11984 83.0 83
  161.12825 75.0 75
  162.12581 206.0 206
  162.14127 75.0 75
  163.12619 45.0 45
  164.14439 41.0 41
  171.09566 34.0 34
  171.12482 55.0 55
  172.12236 39.0 39
  174.12415 39.0 39
  174.13179 32.0 32
  176.14569 32.0 32
  177.14348 32.0 32
  186.11723 44.0 44
  191.14725 45.0 45
  201.142 34.0 34
  214.15257 57.0 57
  214.16161 28.0 28
  233.18924 70.0 70
  233.19847 159.0 159
  235.20897 32.0 32
  236.21532 34.0 34
  284.23691 31.0 31
  301.25861 73.0 73
  301.2757 49.0 49
  314.24918 55.0 55
  316.26758 28.0 28
  316.27838 55.0 55
  318.28024 47.0 47
  318.29431 53.0 53
//