ACCESSION: MSBNK-RIKEN-PR300761
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$SPLASH: splash10-014i-2029000000-6875bba8446039fb72b5
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  84.07378 15.0 15
  84.08277 113.0 113
  93.06616 6.0 6
  96.08073 15.0 15
  98.09601 148.0 148
  101.8761 6.0 6
  124.11906 10.0 10
  134.08412 5.0 5
  136.11377 8.0 8
  138.12695 13.0 13
  145.09024 5.0 5
  148.10852 6.0 6
  161.13141 6.0 6
  174.10379 5.0 5
  190.15584 5.0 5
  190.16382 6.0 6
  195.18172 14.0 14
  208.19243 8.0 8
  218.18077 11.0 11
  218.19775 24.0 24
  221.20432 11.0 11
  223.20859 10.0 10
  223.22101 11.0 11
  233.13995 5.0 5
  233.20421 79.0 79
  234.20163 16.0 16
  235.21902 154.0 154
  236.2218 19.0 19
  236.23442 9.0 9
  237.22217 6.0 6
  276.25375 8.0 8
  290.27325 6.0 6
  300.25848 6.0 6
  301.24854 16.0 16
  301.26495 70.0 70
  302.26804 15.0 15
  302.27771 9.0 9
  316.24072 7.0 7
  316.26865 19.0 19
  316.27783 53.0 53
  317.27222 16.0 16
  318.29086 1000.0 999
//