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MassBank Record: PR300319

Tubotaiwine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR300319
RECORD_TITLE: Tubotaiwine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-0006-0090000000-42a8961738dd0ee74e82
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  167.07053 8.0 8
  168.07899 8.0 8
  180.08276 12.0 12
  181.08505 9.0 9
  182.09389 11.0 11
  193.09073 11.0 11
  194.09682 33.0 33
  195.10124 9.0 9
  196.11232 11.0 11
  207.10295 18.0 18
  208.08031 5.0 5
  208.10788 38.0 38
  209.11191 9.0 9
  210.12732 21.0 21
  220.11324 7.0 7
  221.11029 10.0 10
  222.08946 27.0 27
  222.12556 58.0 58
  223.08879 14.0 14
  223.12865 12.0 12
  235.11713 9.0 9
  236.10153 9.0 9
  236.1134 8.0 8
  236.1391 35.0 35
  236.15164 11.0 11
  237.106 5.0 5
  237.13576 21.0 21
  237.14555 14.0 14
  238.12061 19.0 19
  238.13077 6.0 6
  250.12384 11.0 11
  264.12326 5.0 5
  264.1391 12.0 12
  265.13184 21.0 21
  265.15561 6.0 6
  265.17078 16.0 16
  266.13873 6.0 6
  293.11096 7.0 7
  293.12793 9.0 9
  293.16513 1000.0 999
  293.21405 12.0 12
  294.16852 211.0 211
  295.16977 28.0 28
//

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