ACCESSION: MSBNK-RIKEN-PR300084
RECORD_TITLE: Tabersonine; 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$NAME: Tabersonine
CH$COMPOUND_CLASS: Plumeran-type alkaloids
CH$FORMULA: C₂₁H₂₄N₂O₂
CH$EXACT_MASS: 336.435
CH$SMILES: CC[C@@]12CC(C(=O)OC)=C3NC4=CC=CC=C4[C@@]33CCN(CC=C1)[C@@H]23
CH$IUPAC: InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1
CH$LINK: INCHIKEY FNGGIPWAZSFKCN-ACRUOGEOSA-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 5.19835
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 337.1910545

PK$SPLASH: splash10-000i-0319000000-d5ac49ff78cecdb25028
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  108.07993 8.0 8
  122.0975 20.0 20
  129.06944 6.0 6
  130.06383 8.0 8
  134.09761 6.0 6
  136.11147 65.0 65
  143.07793 5.0 5
  144.07918 21.0 21
  154.06477 6.0 6
  155.07166 8.0 8
  156.07524 11.0 11
  156.08192 25.0 25
  167.07336 19.0 19
  168.07964 154.0 154
  169.0802 16.0 16
  169.08842 14.0 14
  170.09508 44.0 44
  171.09174 6.0 6
  184.07809 6.0 6
  196.07564 48.0 48
  197.07642 6.0 6
  198.09288 6.0 6
  216.10318 21.0 21
  228.10207 87.0 87
  229.10857 15.0 15
  230.11458 12.0 12
  234.12141 7.0 7
  247.12489 7.0 7
  248.13995 10.0 10
  249.13187 22.0 22
  249.14214 32.0 32
  250.14124 10.0 10
  275.11356 9.0 9
  277.1322 7.0 7
  277.16891 20.0 20
  303.14908 9.0 9
  305.16437 168.0 168
  306.16473 33.0 33
  337.19037 1000.0 999
  337.24423 25.0 25
//