MassBank Record: MSBNK-RIKEN-PR300050
ACCESSION: MSBNK-RIKEN-PR300050
RECORD_TITLE: Gelsenicine; 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$NAME: Gelsenicine
CH$COMPOUND_CLASS: Indoles and derivatives
CH$FORMULA: C19H22N2O3
CH$EXACT_MASS: 326.396
CH$SMILES: CCC1=N[C@H]2C[C@]3([C@H]4C[C@@H]1[C@@H]2CO4)C(=O)N(OC)C1=CC=CC=C31
CH$IUPAC: InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1
CH$LINK: INCHIKEY
BIGABVPVCRHEES-NWPJSNQLSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.986933
AC$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$FOCUSED_ION: PRECURSOR_M/Z 327.170319
PK$SPLASH: splash10-014j-0290000000-4229f35f0f3a3431eb57
PK$NUM_PEAK: 208
PK$PEAK: m/z int. rel.int.
70.06531 10.0 10
71.07258 92.0 92
72.04684 6.0 6
72.07722 11.0 11
73.05014 16.0 16
73.05699 9.0 9
80.04993 27.0 27
84.08017 21.0 21
85.08066 6.0 6
85.08931 30.0 30
86.09503 5.0 5
87.07114 8.0 8
94.06779 15.0 15
95.07278 46.0 46
96.04342 10.0 10
96.08141 38.0 38
98.06264 8.0 8
108.08096 255.0 255
109.0871 83.0 83
110.09621 30.0 30
111.06784 29.0 29
112.07627 5.0 5
120.07941 11.0 11
121.08484 10.0 10
122.06007 44.0 44
122.09567 20.0 20
122.10289 11.0 11
123.10343 14.0 14
124.07655 7.0 7
125.08273 16.0 16
125.08816 5.0 5
130.06177 7.0 7
132.08052 7.0 7
134.10136 5.0 5
135.10564 11.0 11
136.07426 6.0 6
136.11183 33.0 33
137.12029 9.0 9
138.08945 28.0 28
143.07286 71.0 71
144.0708 9.0 9
144.08087 31.0 31
145.08583 7.0 7
146.05641 6.0 6
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150.09215 14.0 14
150.13101 14.0 14
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158.09563 6.0 6
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165.06255 11.0 11
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168.08218 16.0 16
170.05844 23.0 23
171.06502 11.0 11
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181.08496 6.0 6
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231.08325 11.0 11
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235.08731 9.0 9
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236.11598 8.0 8
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267.15643 32.0 32
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//