ACCESSION: MSBNK-RIKEN-PR311133
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 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 5.55
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 625.2546

PK$SPLASH: splash10-004i-0132809000-421fc8908180bcdf8d0d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  121.07146 49.0 162
  164.06807 17.0 56
  201.05696 23.0 76
  283.09619 18.0 60
  283.11169 18.0 60
  285.12115 24.0 79
  297.10376 24.0 79
  297.11423 35.0 116
  323.10352 38.0 126
  324.09433 23.0 76
  364.0835 20.0 66
  364.12149 18.0 60
  365.12317 20.0 66
  450.09766 17.0 56
  460.1615 44.0 146
  460.18912 49.0 162
  461.17645 38.0 126
  488.13107 20.0 66
  488.17142 166.0 549
  490.17657 17.0 56
  625.13074 18.0 60
  625.1936 17.0 56
  625.21802 42.0 139
  625.25134 302.0 999
//