ACCESSION: MSBNK-RIKEN-PR301542
RECORD_TITLE: Vincamine; 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$NAME: Vincamine
CH$COMPOUND_CLASS: Eburnan-type alkaloids
CH$FORMULA: C₂₁H₂₆N₂O₃
CH$EXACT_MASS: 354.45
CH$SMILES: CCC12CCCN3CCC4=C(C13)N(C1=CC=CC=C41)C(O)(C2)C(=O)OC
CH$IUPAC: InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3
CH$LINK: INCHIKEY RXPRRQLKFXBCSJ-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 4.50125
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 355.2016192

PK$SPLASH: splash10-0a4i-0029000000-fc0aebd52b662376ac37
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  144.08186 56.0 56
  152.10716 18.0 18
  194.11584 7.0 7
  205.09064 8.0 8
  206.09494 7.0 7
  208.11436 9.0 9
  212.13213 23.0 23
  220.11588 7.0 7
  221.12262 7.0 7
  222.12793 5.0 5
  234.12251 11.0 11
  234.13557 9.0 9
  235.12976 6.0 6
  248.14966 6.0 6
  249.14064 5.0 5
  250.15729 6.0 6
  264.10159 13.0 13
  265.10266 7.0 7
  265.11508 11.0 11
  266.11111 8.0 8
  266.12204 5.0 5
  267.12457 9.0 9
  268.12619 14.0 14
  268.13647 13.0 13
  268.1459 6.0 6
  277.1691 6.0 6
  278.11835 8.0 8
  279.11865 7.0 7
  279.12811 8.0 8
  280.134 93.0 93
  281.13715 22.0 22
  292.12866 6.0 6
  292.14145 5.0 5
  294.15103 104.0 104
  295.14606 9.0 9
  295.15918 12.0 12
  295.18185 17.0 17
  307.14606 12.0 12
  308.16168 68.0 68
  309.16742 12.0 12
  310.18658 9.0 9
  337.19095 315.0 315
  338.19336 72.0 72
  339.19614 7.0 7
  355.2034 1000.0 999
  355.25626 26.0 26
//