MassBank Record: MSBNK-RIKEN-PR309392
ACCESSION: MSBNK-RIKEN-PR309392
RECORD_TITLE: Grossamide or its isomer (Not validated) ; 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-3
CH$NAME: Grossamide or its isomer (Not validated)
CH$COMPOUND_CLASS: Arylbenzofuran flavonoids
CH$FORMULA: C36H36N2O8
CH$EXACT_MASS: 624.69
CH$SMILES: O=C(C=CC=3C=C(OC)C=4OC(C=1C=CC(O)=C(OC)C=1)C(C(=O)NCCC2=CC=C(O)C=C2)C=4(C=3))NCCC5=CC=C(O)C=C5
CH$IUPAC: InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)
CH$LINK: INCHIKEY
DROXVBRNXCRUHP-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.4
AC$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$FOCUSED_ION: PRECURSOR_M/Z 623.2386
PK$SPLASH: splash10-00di-0040609000-e618f38e7c80dfa1127b
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
189.04184 21.0 7
192.02382 19.0 6
204.0555 18.0 6
237.65753 20.0 7
265.04886 20.0 7
266.08984 19.0 6
267.06531 110.0 36
268.08194 20.0 7
270.10202 18.0 6
270.11261 27.0 9
271.13135 18.0 6
282.08319 132.0 43
282.09204 144.0 47
283.07779 44.0 14
283.09369 91.0 30
283.10739 23.0 7
284.10797 35.0 11
285.54593 20.0 7
296.09509 90.0 29
296.11548 58.0 19
297.11212 745.0 242
297.12839 30.0 10
298.1225 45.0 15
308.0744 22.0 7
308.09003 25.0 8
309.0773 18.0 6
323.08368 20.0 7
326.08759 19.0 6
326.10199 20.0 7
349.09402 18.0 6
352.10162 22.0 7
352.12396 75.0 24
353.13254 31.0 10
383.13031 26.0 8
403.13812 28.0 9
412.11807 22.0 7
413.10281 20.0 7
413.12045 61.0 20
414.13196 21.0 7
417.17203 19.0 6
428.15894 20.0 7
430.10211 25.0 8
430.12378 70.0 23
430.15323 18.0 6
431.15189 36.0 12
432.17932 107.0 35
442.16946 20.0 7
444.14597 18.0 6
445.15836 200.0 65
445.20428 33.0 11
460.17859 1041.0 339
460.29684 18.0 6
461.16852 125.0 41
461.18817 139.0 45
462.17856 21.0 7
462.19684 57.0 19
462.21783 26.0 8
471.14413 82.0 27
472.15991 24.0 8
475.16983 25.0 8
486.15579 19.0 6
487.17389 21.0 7
488.15408 22.0 7
539.1983 18.0 6
591.2019 19.0 6
591.22223 20.0 7
592.2168 18.0 6
608.21173 23.0 7
608.2356 18.0 6
623.2403 3071.0 999
623.34192 18.0 6
//
system version 2.2.6-SNAPSHOT