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MassBank Record: MSBNK-RIKEN-PR309392

Grossamide or its isomer (Not validated) ; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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