ACCESSION: MSBNK-RIKEN-PR300723
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$SPLASH: splash10-014i-2039000000-6e5f06530130c77b1967
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  84.08064 80.0 80
  84.08702 21.0 21
  96.08366 15.0 15
  98.09644 135.0 135
  98.10466 15.0 15
  99.097 26.0 26
  110.09927 7.0 7
  122.09928 11.0 11
  124.11134 14.0 14
  136.11815 7.0 7
  145.10483 6.0 6
  154.07478 6.0 6
  159.11292 7.0 7
  173.11926 5.0 5
  178.16733 7.0 7
  182.10632 7.0 7
  188.14287 8.0 8
  209.20583 6.0 6
  218.54886 5.0 5
  219.1826 6.0 6
  219.19556 7.0 7
  221.20461 19.0 19
  222.20154 11.0 11
  223.2151 10.0 10
  224.21567 6.0 6
  227.92473 5.0 5
  231.32451 10.0 10
  233.19804 75.0 75
  233.20772 34.0 34
  234.21065 21.0 21
  235.10004 6.0 6
  235.21809 142.0 142
  236.18886 6.0 6
  236.20917 7.0 7
  249.22397 13.0 13
  275.25168 8.0 8
  287.23676 8.0 8
  289.26096 10.0 10
  290.26984 7.0 7
  299.254 6.0 6
  301.26401 76.0 76
  316.26929 38.0 38
  316.28409 14.0 14
  317.26743 22.0 22
  317.28183 10.0 10
  318.29221 1000.0 999
//