MassBank Record: MSBNK-RIKEN-PR310412
ACCESSION: MSBNK-RIKEN-PR310412
RECORD_TITLE: Isohernandezine; 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: Annotation level-1
CH$NAME: Isohernandezine
CH$COMPOUND_CLASS: Tannins
CH$FORMULA: C39H44N2O7
CH$EXACT_MASS: 652.788
CH$SMILES: COC1=CC=C2CC3N(C)CCC4=C3C(OC3=CC5=C(CCN(C)C5CC5=CC=C(OC1=C2)C=C5)C=C3OC)=C(OC)C(OC)=C4OC
CH$IUPAC: InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3
CH$LINK: INCHIKEY
FUZMQNZACIFDBL-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.41
AC$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$FOCUSED_ION: PRECURSOR_M/Z 653.32213
PK$SPLASH: splash10-0udi-0100109000-8069836acb8c9c12e694
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
144.08 25.0 3
146.09756 21.0 3
160.06982 22.0 3
162.08557 20.0 2
162.09241 78.0 9
163.07088 17.0 2
174.07159 18.0 2
174.09026 76.0 9
174.10115 22.0 3
175.10928 19.0 2
176.07178 24.0 3
178.08803 44.0 5
189.08971 17.0 2
189.11156 21.0 3
191.0789 17.0 2
191.09584 468.0 56
192.07298 23.0 3
192.09868 294.0 35
193.06932 20.0 2
193.10104 46.0 6
202.08598 26.0 3
203.12633 22.0 3
204.10423 85.0 10
205.10416 18.0 2
207.03783 17.0 2
209.0639 20.0 2
213.09801 25.0 3
221.10089 20.0 2
227.10959 20.0 2
233.10461 25.0 3
236.11684 23.0 3
245.28488 17.0 2
248.08351 23.0 3
249.14594 20.0 2
250.09619 19.0 2
252.10005 17.0 2
263.11462 21.0 3
268.10309 28.0 3
279.1102 17.0 2
279.12714 28.0 3
281.13644 53.0 6
281.14911 20.0 2
283.65466 17.0 2
291.31699 24.0 3
298.12192 18.0 2
305.14484 69.0 8
310.15237 22.0 3
311.65646 24.0 3
315.18198 28.0 3
323.14279 30.0 4
323.15771 27.0 3
324.11957 25.0 3
327.12411 19.0 2
327.16821 69.0 8
327.66605 115.0 14
328.17294 72.0 9
328.32327 27.0 3
337.14133 18.0 2
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347.74591 17.0 2
351.32413 18.0 2
355.16116 23.0 3
363.3367 19.0 2
368.1619 32.0 4
370.18823 22.0 3
378.15417 20.0 2
379.17401 22.0 3
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399.14365 34.0 4
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411.13364 20.0 2
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411.19235 150.0 18
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414.14337 17.0 2
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595.30457 18.0 2
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607.1806 19.0 2
607.23969 18.0 2
607.26617 44.0 5
608.27185 18.0 2
608.92139 17.0 2
610.26917 18.0 2
610.30011 37.0 4
611.17896 18.0 2
611.88367 20.0 2
621.2597 18.0 2
621.30304 31.0 4
622.23773 19.0 2
622.28198 365.0 44
622.33466 17.0 2
623.28784 197.0 24
624.30237 58.0 7
624.77197 17.0 2
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632.19238 20.0 2
651.28699 21.0 3
653.19537 42.0 5
653.22931 114.0 14
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653.3241 8350.0 999
653.39923 41.0 5
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//