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MassBank Record: PR311028

Flavone base + 4O, C-Hex-FeruloylHex; LC-ESI-QTOF; MS2

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

ACCESSION: PR311028
RECORD_TITLE: Flavone base + 4O, C-Hex-FeruloylHex; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Flavone base + 4O, C-Hex-FeruloylHex
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C37H38O19
CH$EXACT_MASS: 786.692
CH$SMILES: O=C(OCC5OC(OC1C(OC(CO)C(O)C1(O))C=2C(O)=CC=3OC(=CC(=O)C=3(C=2(O)))C=4C=CC(O)=C(O)C=4)C(O)C(O)C5(O))C=CC=6C=CC(O)=C(OC)C=6
CH$IUPAC: InChI=1S/C37H38O19/c1-51-22-8-14(2-5-17(22)40)3-7-26(44)52-13-25-30(46)32(48)34(50)37(55-25)56-36-33(49)29(45)24(12-38)54-35(36)28-20(43)11-23-27(31(28)47)19(42)10-21(53-23)15-4-6-16(39)18(41)9-15/h2-11,24-25,29-30,32-41,43,45-50H,12-13H2,1H3
CH$LINK: INCHIKEY BKAKNBQTKDWIDR-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 3.87
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 787.2086

PK$SPLASH: splash10-002r-0414200900-3480f0d8242fd69de97f
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  110.03398 19.0 20
  145.05063 21.0 22
  177.05011 140.0 144
  177.0575 420.0 431
  177.06401 129.0 132
  178.06038 20.0 21
  195.63744 38.0 39
  280.13037 41.0 42
  287.05939 48.0 49
  294.60297 23.0 24
  299.05341 138.0 142
  299.06558 41.0 42
  308.72733 16.0 16
  309.0899 46.0 47
  321.08511 63.0 65
  321.10272 16.0 16
  322.09357 17.0 17
  323.05276 21.0 22
  329.0564 34.0 35
  329.07181 112.0 115
  330.06744 16.0 16
  330.07846 19.0 20
  339.09497 68.0 70
  339.11447 25.0 26
  352.0697 25.0 26
  353.06247 19.0 20
  353.08249 21.0 22
  355.06763 23.0 24
  365.06604 56.0 57
  378.05563 16.0 16
  383.04953 17.0 17
  383.07788 16.0 16
  383.08893 21.0 22
  395.07233 22.0 23
  395.08841 44.0 45
  413.03543 22.0 23
  413.0896 16.0 16
  414.0853 18.0 18
  431.09167 86.0 88
  431.12521 23.0 24
  431.19022 18.0 18
  449.07297 17.0 17
  449.10004 106.0 109
  449.11588 95.0 98
  450.08817 20.0 21
  450.11758 85.0 87
  609.12457 16.0 16
  611.17297 18.0 18
  623.15936 34.0 35
  744.65015 20.0 21
  756.13354 22.0 23
  756.1803 20.0 21
  772.22614 33.0 34
  773.21021 16.0 16
  786.21863 22.0 23
  787.07648 16.0 16
  787.17908 202.0 207
  787.20746 973.0 999
  787.23529 240.0 246
//

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