MassBank Record: MSBNK-RIKEN-PR300491
ACCESSION: MSBNK-RIKEN-PR300491
RECORD_TITLE: Puberanidine; 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$NAME: Puberanidine
CH$COMPOUND_CLASS: Lappaconitine-type diterpenoid alkaloids
CH$FORMULA: C30H42N2O7
CH$EXACT_MASS: 542.673
CH$SMILES: CCN1C[C@@]2(CC[C@H](OC)C34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)C(C[C@H]23)C14)OC(=O)C1=CC=CC=C1N
CH$IUPAC: InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18?,20+,21-,22+,23+,24?,25+,27-,28+,29?,30+/m1/s1
CH$LINK: INCHIKEY
VSUODASNSRJNCP-WGVBKJPXSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.951167
AC$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$FOCUSED_ION: PRECURSOR_M/Z 543.3064782
PK$SPLASH: splash10-0006-0001090000-f8c80495e59456d5217f
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
120.04417 18.0 18
157.10402 7.0 7
193.10081 7.0 7
210.13019 9.0 9
212.14781 7.0 7
219.11774 19.0 19
221.13547 5.0 5
237.12852 10.0 10
249.12665 6.0 6
251.14272 9.0 9
279.13843 10.0 10
280.16986 5.0 5
292.16693 10.0 10
293.17719 6.0 6
311.15897 6.0 6
324.19821 49.0 49
325.19 6.0 6
325.20212 9.0 9
356.22235 47.0 47
357.22089 11.0 11
374.23309 21.0 21
388.24979 38.0 38
389.23926 6.0 6
406.25247 15.0 15
406.26279 33.0 33
407.25699 12.0 12
424.2702 10.0 10
461.24344 7.0 7
493.26923 23.0 23
494.27914 6.0 6
525.30396 10.0 10
543.23102 7.0 7
543.25793 7.0 7
543.30585 1000.0 999
543.37561 19.0 19
//