MassBank Record: MSBNK-RIKEN-PR301573
ACCESSION: MSBNK-RIKEN-PR301573
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-0039000000-1cd7817ce490003835be
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
134.09566 5.0 5
144.07982 52.0 52
145.0826 10.0 10
152.10817 23.0 23
194.11812 8.0 8
205.08759 6.0 6
206.10025 5.0 5
208.11209 10.0 10
209.11472 6.0 6
212.12732 36.0 36
219.10838 8.0 8
220.11009 12.0 12
222.12929 7.0 7
224.13997 5.0 5
234.12617 11.0 11
235.13461 6.0 6
248.14108 5.0 5
250.15857 8.0 8
252.10365 7.0 7
264.10266 16.0 16
265.1102 19.0 19
266.10562 6.0 6
266.11868 16.0 16
267.12537 14.0 14
268.13345 25.0 25
277.16855 7.0 7
278.11856 9.0 9
278.17865 8.0 8
279.12497 20.0 20
280.13318 99.0 99
281.13492 14.0 14
281.14529 10.0 10
292.12918 6.0 6
293.14178 7.0 7
294.14932 107.0 107
295.15115 23.0 23
295.18103 20.0 20
306.15204 5.0 5
307.13876 8.0 8
307.1506 5.0 5
308.16315 82.0 82
309.15363 5.0 5
309.16882 13.0 13
310.17377 7.0 7
337.19168 327.0 327
338.19513 81.0 81
339.20105 13.0 13
355.20129 1000.0 999
355.25558 29.0 29
//