MassBank Record: MSBNK-RIKEN-PR300363
ACCESSION: MSBNK-RIKEN-PR300363
RECORD_TITLE: Gelsevirine; 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$NAME: Gelsevirine
CH$COMPOUND_CLASS: Gelsemium alkaloids
CH$FORMULA: C21H24N2O3
CH$EXACT_MASS: 352.434
CH$SMILES: CON1C(=O)[C@@]2([C@H]3[C@H]4[C@H]5CO[C@@H]2C[C@H]5[C@@]3(CN4C)C=C)C2=CC=CC=C12
CH$IUPAC: InChI=1S/C21H24N2O3/c1-4-20-11-22(2)17-12-10-26-16(9-14(12)20)21(18(17)20)13-7-5-6-8-15(13)23(25-3)19(21)24/h4-8,12,14,16-18H,1,9-11H2,2-3H3/t12-,14+,16+,17+,18-,20-,21-/m0/s1
CH$LINK: INCHIKEY
SSSCMFCWHWCCEH-MTYPYGCKSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.0535
AC$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: splash10-0uk9-0019000000-dfdcc6ab1feeb19402b8
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
96.08062 5.0 5
108.07966 16.0 16
110.09607 25.0 25
118.07708 5.0 5
120.07838 5.0 5
121.08773 8.0 8
133.09204 6.0 6
134.09607 5.0 5
146.09335 6.0 6
150.09088 6.0 6
151.09779 7.0 7
195.06807 7.0 7
208.07884 6.0 6
211.08881 15.0 15
212.09286 8.0 8
222.09201 5.0 5
230.09395 8.0 8
232.11143 8.0 8
236.10553 7.0 7
237.10626 10.0 10
242.10054 8.0 8
246.09482 7.0 7
247.0947 9.0 9
248.10634 13.0 13
249.10979 8.0 8
258.09235 7.0 7
260.10684 46.0 46
261.10791 18.0 18
262.13132 6.0 6
263.12262 7.0 7
264.12521 7.0 7
272.09943 6.0 6
273.11136 10.0 10
274.11707 5.0 5
279.1283 9.0 9
280.1644 6.0 6
289.13519 15.0 15
290.1362 7.0 7
291.14685 43.0 43
294.16769 8.0 8
303.15527 6.0 6
304.15421 14.0 14
305.16043 6.0 6
321.16196 5.0 5
322.13 6.0 6
322.16696 396.0 396
323.17157 115.0 115
324.18134 12.0 12
353.18533 1000.0 999
353.24002 27.0 27
//