ACCESSION: MSBNK-RIKEN-PR300315
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$SPLASH: splash10-002f-0094000000-b502073fc00beea4d537
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  167.0715 9.0 9
  168.07646 8.0 8
  168.08818 9.0 9
  180.07431 5.0 5
  181.088 6.0 6
  193.09103 9.0 9
  194.09703 32.0 32
  195.09859 5.0 5
  195.10948 5.0 5
  196.09961 7.0 7
  206.09489 10.0 10
  207.10074 22.0 22
  208.09854 8.0 8
  208.10995 31.0 31
  209.10265 7.0 7
  209.11757 17.0 17
  210.127 14.0 14
  221.11465 20.0 20
  222.08881 19.0 19
  222.12791 39.0 39
  223.08609 20.0 20
  223.13426 9.0 9
  236.10538 6.0 6
  236.14343 34.0 34
  237.13699 8.0 8
  237.14674 6.0 6
  238.11891 11.0 11
  263.12335 7.0 7
  264.133 7.0 7
  265.17188 11.0 11
  293.10849 6.0 6
  293.11987 10.0 10
  293.16434 1000.0 999
  293.21335 15.0 15
  294.16986 218.0 218
  295.17218 21.0 21
  325.15051 6.0 6
  325.19125 787.0 786
  325.24402 13.0 13
//