ACCESSION: MSBNK-RIKEN-PR310574
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: Annotation level-1

CH$NAME: Ormosanine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₃₅N₃
CH$EXACT_MASS: 317.521
CH$SMILES: C1CCC(NC1)C12CC(CC3CCCNC13)C1CCCCN1C2
CH$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
CH$LINK: INCHIKEY YUKCLPPRYNXRAF-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 2.24
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 318.29037

PK$SPLASH: splash10-014i-0009000000-f41262e5c9cdb30cb8b8
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  67.05746 24.0 3
  70.06801 29.0 4
  83.08823 41.0 5
  84.07053 33.0 4
  84.0792 54.0 7
  84.08387 94.0 12
  84.92821 17.0 2
  96.07525 35.0 4
  96.08182 82.0 10
  98.08945 26.0 3
  98.09593 102.0 13
  98.10564 39.0 5
  99.10371 25.0 3
  105.07442 20.0 3
  109.10431 45.0 6
  110.09888 17.0 2
  120.60162 18.0 2
  124.11397 17.0 2
  136.11125 57.0 7
  148.11189 29.0 4
  156.09492 18.0 2
  157.09999 18.0 2
  160.12175 30.0 4
  176.62807 26.0 3
  195.8129 22.0 3
  204.1573 42.0 5
  209.20978 46.0 6
  212.26483 27.0 3
  219.19305 31.0 4
  221.19388 19.0 2
  221.20856 36.0 5
  224.65262 17.0 2
  233.18726 39.0 5
  233.20628 72.0 9
  234.19579 63.0 8
  235.2122 163.0 20
  235.23564 26.0 3
  236.22522 83.0 10
  249.22504 25.0 3
  262.23096 47.0 6
  285.2381 18.0 2
  287.23465 34.0 4
  289.25577 28.0 4
  289.27628 20.0 3
  290.27048 22.0 3
  299.2587 63.0 8
  301.25247 47.0 6
  301.27063 28.0 4
  309.94504 54.0 7
  312.2258 22.0 3
  316.26157 45.0 6
  316.27942 49.0 6
  316.74643 36.0 5
  317.20651 29.0 4
  317.2811 95.0 12
  317.42456 34.0 4
  318.22482 45.0 6
  318.25684 119.0 15
  318.2908 7976.0 999
  318.34454 17.0 2
//