ACCESSION: MSBNK-RIKEN-PR300314
RECORD_TITLE: 14,15-Dehydro-16-epi-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$NAME: 14,15-Dehydro-16-epi-vincamine
CH$COMPOUND_CLASS: Eburnan-type alkaloids
CH$FORMULA: C₂₁H₂₄N₂O₃
CH$EXACT_MASS: 352.434
CH$SMILES: CC[C@]12C[C@](O)(N3C4=CC=CC=C4C4=C3[C@H]1N(CC4)CC=C2)C(=O)OC
CH$IUPAC: InChI=1S/C21H24N2O3/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/h4-8,10,18,25H,3,9,11-13H2,1-2H3/t18-,20+,21-/m1/s1
CH$LINK: INCHIKEY BQGJXFQCMYJENQ-HLAWJBBLSA-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 4.255667
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 353.1859691

PK$SPLASH: splash10-0udi-0219000000-4a142f02d72f328ac899
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  144.08064 206.0 206
  145.08263 26.0 26
  150.09436 6.0 6
  158.09488 6.0 6
  167.07115 6.0 6
  168.07562 8.0 8
  168.08192 19.0 19
  169.08441 5.0 5
  171.09114 38.0 38
  180.07634 5.0 5
  180.08809 5.0 5
  181.08611 8.0 8
  193.08907 7.0 7
  194.09883 6.0 6
  197.10922 5.0 5
  207.09962 6.0 6
  208.11227 16.0 16
  210.08926 9.0 9
  210.10042 6.0 6
  210.11848 10.0 10
  222.12646 18.0 18
  223.1237 8.0 8
  228.09636 6.0 6
  228.10446 7.0 7
  246.12466 8.0 8
  247.12604 9.0 9
  247.13896 9.0 9
  251.1595 7.0 7
  252.10042 25.0 25
  264.13629 14.0 14
  268.12863 8.0 8
  270.1124 17.0 17
  275.15881 6.0 6
  277.10904 9.0 9
  278.11389 6.0 6
  293.16437 19.0 19
  293.17441 8.0 8
  298.14645 10.0 10
  305.13147 7.0 7
  306.14758 43.0 43
  307.15451 6.0 6
  324.15988 16.0 16
  335.17383 46.0 46
  335.18518 15.0 15
  336.17957 8.0 8
  353.1861 1000.0 999
  353.23987 26.0 26
//