ACCESSION: MSBNK-RIKEN-PR311135
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 6.42
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 625.2532

PK$SPLASH: splash10-004i-0039207000-b1a4577d0b2e7243ee2f
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  121.05914 17.0 7
  121.06934 24.0 10
  133.03833 19.0 8
  137.01883 17.0 7
  137.06187 20.0 8
  147.04491 18.0 8
  149.04759 19.0 8
  150.07104 27.0 11
  164.0786 19.0 8
  175.08264 17.0 7
  187.026 19.0 8
  201.03807 22.0 9
  201.0481 111.0 47
  201.06548 19.0 8
  214.73363 20.0 8
  220.77675 18.0 8
  221.09079 24.0 10
  233.05884 17.0 7
  234.07137 21.0 9
  237.08018 35.0 15
  237.09389 17.0 7
  249.07327 24.0 10
  249.08942 19.0 8
  250.04858 18.0 8
  254.05754 18.0 8
  255.04124 17.0 7
  261.06668 17.0 7
  262.06592 21.0 9
  265.08698 60.0 25
  269.11508 18.0 8
  275.05682 17.0 7
  278.05884 62.0 26
  278.07852 17.0 7
  280.10895 20.0 8
  283.12363 18.0 8
  286.09525 20.0 8
  291.07401 36.0 15
  293.05533 35.0 15
  293.0701 61.0 26
  293.08661 99.0 42
  294.09042 97.0 41
  295.06851 19.0 8
  295.09497 20.0 8
  295.21869 18.0 8
  297.108 37.0 16
  298.13437 30.0 13
  299.12485 35.0 15
  300.12344 20.0 8
  301.13135 19.0 8
  307.07654 24.0 10
  307.09656 397.0 168
  307.11334 73.0 31
  308.06149 39.0 17
  308.07565 40.0 17
  308.09918 19.0 8
  308.11069 36.0 15
  309.077 17.0 7
  314.14127 17.0 7
  318.76068 17.0 7
  323.07169 23.0 10
  324.09503 38.0 16
  325.08282 52.0 22
  325.10727 1038.0 441
  326.05783 20.0 8
  326.10709 252.0 107
  326.12521 55.0 23
  327.11179 17.0 7
  332.1871 19.0 8
  336.04758 17.0 7
  336.06125 18.0 8
  338.13544 33.0 14
  351.00522 21.0 9
  351.08832 513.0 218
  352.09637 166.0 70
  353.07593 21.0 9
  375.28381 23.0 10
  377.11377 20.0 8
  402.56543 51.0 22
  420.16586 20.0 8
  461.99124 18.0 8
  462.17697 141.0 60
  462.1897 333.0 141
  462.20804 88.0 37
  463.1499 17.0 7
  463.19446 164.0 70
  482.46869 17.0 7
  488.14224 24.0 10
  488.16064 112.0 48
  489.16858 22.0 9
  624.23694 17.0 7
  625.19849 17.0 7
  625.25555 2354.0 999
  625.37366 22.0 9
//