MassBank Record: MSBNK-RIKEN-PR301430
ACCESSION: MSBNK-RIKEN-PR301430
RECORD_TITLE: Petiline; 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$NAME: Petiline
CH$COMPOUND_CLASS: 22,26-epiminocholestanes
CH$FORMULA: C27H43NO2
CH$EXACT_MASS: 413.646
CH$SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C1=NC[C@@H](C)CC1
CH$IUPAC: InChI=1S/C27H43NO2/c1-16-5-8-24(28-15-16)17(2)20-6-7-21-19-14-25(30)23-13-18(29)9-11-27(23,4)22(19)10-12-26(20,21)3/h16-23,29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23+,26+,27+/m0/s1
CH$LINK: INCHIKEY
QAGPPGDCPAPQLW-HAQROMNMSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.94645
AC$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$FOCUSED_ION: PRECURSOR_M/Z 414.3366561
PK$SPLASH: splash10-054n-5900000000-e3ee396014d924cdff66
PK$NUM_PEAK: 192
PK$PEAK: m/z int. rel.int.
55.04863 11.0 11
55.0554 17.0 17
55.05957 7.0 7
56.05151 8.0 8
67.05493 182.0 182
68.05445 9.0 9
69.07046 72.0 72
70.06624 40.0 40
70.07009 13.0 13
77.03854 52.0 52
78.04974 5.0 5
79.05552 391.0 391
80.05332 18.0 18
80.05817 25.0 25
81.03596 16.0 16
81.07057 489.0 489
82.07292 20.0 20
83.05138 16.0 16
83.08737 64.0 64
84.08224 71.0 71
85.08835 8.0 8
91.04276 8.0 8
91.05499 216.0 216
92.0524 7.0 7
92.05741 10.0 10
93.05261 6.0 6
93.05642 13.0 13
93.07072 1000.0 999
94.06894 31.0 31
94.07586 52.0 52
95.04226 9.0 9
95.04902 11.0 11
95.05392 12.0 12
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96.08396 146.0 146
97.06655 63.0 63
97.08992 11.0 11
97.10428 13.0 13
98.06901 8.0 8
98.09818 428.0 428
99.09868 21.0 21
103.05284 8.0 8
105.0713 285.0 285
106.06432 6.0 6
106.07524 15.0 15
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107.05026 51.0 51
107.06827 7.0 7
107.08665 750.0 749
108.09126 116.0 116
109.06429 29.0 29
109.0917 27.0 27
109.102 153.0 153
110.0728 6.0 6
110.0983 138.0 138
111.07642 14.0 14
111.08511 9.0 9
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113.11035 6.0 6
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149.15173 8.0 8
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150.14056 21.0 21
151.13063 15.0 15
151.13622 8.0 8
152.14296 65.0 65
152.15179 17.0 17
154.08197 6.0 6
155.08752 32.0 32
156.08237 7.0 7
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160.0851 7.0 7
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177.10669 5.0 5
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184.12888 8.0 8
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276.26208 6.0 6
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384.28799 10.0 10
414.32306 88.0 88
414.34 185.0 185
414.35284 59.0 59
//