MassBank Record: MSBNK-RIKEN-PR301193
ACCESSION: MSBNK-RIKEN-PR301193
RECORD_TITLE: Seneciphyllin; 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$NAME: Seneciphyllin
CH$COMPOUND_CLASS: Alkaloids and derivatives
CH$FORMULA: C18H23NO5
CH$EXACT_MASS: 333.384
CH$SMILES: C\C=C1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
CH$IUPAC: InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
CH$LINK: INCHIKEY
FCEVNJIUIMLVML-QPSVUOIXSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.448167
AC$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$FOCUSED_ION: PRECURSOR_M/Z 334.1648993
PK$SPLASH: splash10-05gu-3904000000-e3a682614cdb292fa107
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
67.05463 41.0 41
68.04603 23.0 23
68.05182 22.0 22
69.05856 5.0 5
77.03737 5.0 5
77.04232 13.0 13
77.32487 6.0 6
79.05352 27.0 27
79.05826 15.0 15
79.06293 5.0 5
80.0028 8.0 8
80.02919 8.0 8
80.05027 117.0 117
80.06308 6.0 6
81.05038 10.0 10
81.05952 7.0 7
81.07028 47.0 47
82.06355 18.0 18
82.07061 10.0 10
83.04736 6.0 6
84.04498 5.0 5
85.06589 9.0 9
86.06063 9.0 9
90.68015 7.0 7
91.04527 13.0 13
91.05583 98.0 98
92.05846 27.0 27
93.06171 26.0 26
93.06917 148.0 148
94.06574 415.0 415
94.07917 6.0 6
95.0518 27.0 27
95.0732 28.0 28
95.0846 14.0 14
96.08253 154.0 154
97.06937 7.0 7
97.08865 14.0 14
97.79735 6.0 6
102.90627 5.0 5
103.04105 16.0 16
103.05197 48.0 48
103.05811 49.0 49
104.0447 12.0 12
104.05998 6.0 6
105.04123 5.0 5
105.0609 10.0 10
105.0713 75.0 75
106.06593 15.0 15
106.07304 14.0 14
107.07173 24.0 24
107.07958 13.0 13
108.08228 143.0 143
109.06561 139.0 139
109.08231 22.0 22
109.0881 32.0 32
110.05971 12.0 12
110.0695 8.0 8
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116.0415 5.0 5
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119.06531 7.0 7
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121.0116 7.0 7
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139.06802 11.0 11
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191.13742 5.0 5
193.11365 15.0 15
194.10677 8.0 8
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200.13803 6.0 6
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206.12288 8.0 8
211.14014 16.0 16
212.14182 6.0 6
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216.66071 7.0 7
222.16144 8.0 8
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242.11269 6.0 6
246.14919 33.0 33
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272.17438 5.0 5
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288.14639 8.0 8
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288.40848 10.0 10
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305.92068 5.0 5
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306.17432 297.0 297
307.16461 41.0 41
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307.2059 5.0 5
308.17514 15.0 15
309.19177 5.0 5
321.07785 7.0 7
321.21298 6.0 6
334.16516 1000.0 999
//
system version 2.2.8-SNAPSHOT