ACCESSION: MSBNK-RIKEN-PR300307
RECORD_TITLE: Tubotaiwine; 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$NAME: Tubotaiwine
CH$COMPOUND_CLASS: Strychnos alkaloids
CH$FORMULA: C₂₀H₂₄N₂O₂
CH$EXACT_MASS: 324.424
CH$SMILES: CCC1C2N3CCC22C(NC4=CC=CC=C24)=C(C1CC3)C(=O)OC
CH$IUPAC: InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3
CH$LINK: INCHIKEY RLAKWLFUMAABBE-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 4.920516
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 325.1910545

PK$SPLASH: splash10-002f-0094000000-050d292428f87a8eab22
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  167.07338 10.0 10
  168.08405 10.0 10
  169.08009 8.0 8
  180.07892 16.0 16
  181.08727 13.0 13
  182.09583 12.0 12
  193.08415 14.0 14
  193.09921 8.0 8
  194.0947 43.0 43
  195.10358 12.0 12
  206.10057 9.0 9
  207.09132 7.0 7
  207.10274 22.0 22
  208.0759 6.0 6
  208.09581 10.0 10
  208.10661 26.0 26
  209.10167 13.0 13
  209.11832 13.0 13
  210.1297 14.0 14
  219.10008 8.0 8
  221.08694 6.0 6
  221.11293 10.0 10
  222.08682 6.0 6
  222.09656 6.0 6
  222.11404 10.0 10
  222.12766 38.0 38
  223.08675 6.0 6
  223.134 12.0 12
  234.12889 8.0 8
  235.12709 9.0 9
  236.1044 8.0 8
  236.11635 10.0 10
  236.12607 7.0 7
  236.14548 28.0 28
  237.13022 6.0 6
  237.14185 17.0 17
  238.12093 8.0 8
  263.11795 5.0 5
  264.13266 8.0 8
  265.13278 7.0 7
  293.13168 7.0 7
  293.16434 1000.0 999
  293.21271 10.0 10
  294.16852 216.0 216
  295.16306 11.0 11
  295.17657 9.0 9
  325.14456 8.0 8
  325.1908 823.0 822
  325.24359 14.0 14
//