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MassBank Record: PR311086

Flavone base + 3O, O-HexA-coumaroylHexA; LC-ESI-QTOF; MS2

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

ACCESSION: PR311086
RECORD_TITLE: Flavone base + 3O, O-HexA-coumaroylHexA; 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-2

CH$NAME: Flavone base + 3O, O-HexA-coumaroylHexA
CH$COMPOUND_CLASS: Coumaric acid and derivatives
CH$FORMULA: C36H32O19
CH$EXACT_MASS: 768.633
CH$SMILES: OC1C(O)C(OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C1OC1OC(C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C36H32O19/c37-16-6-1-14(2-7-16)3-10-23(41)52-31-27(44)25(42)30(34(48)49)54-36(31)55-32-28(45)26(43)29(33(46)47)53-35(32)50-18-8-4-15(5-9-18)21-13-20(40)24-19(39)11-17(38)12-22(24)51-21/h1-13,25-32,35-39,42-45H,(H,46,47)(H,48,49)/b10-3+
CH$LINK: INCHIKEY NCJNNMWJQIKYLO-XCVCLJGOSA-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 4.77
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 769.1596

PK$SPLASH: splash10-00di-0292100300-5fb99de20f8afd7e4a01
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  124.04715 18.0 23
  147.04144 187.0 237
  148.04335 30.0 38
  160.50734 18.0 23
  169.06564 17.0 22
  177.05502 17.0 22
  187.07295 44.0 56
  189.04745 19.0 24
  230.05624 198.0 251
  230.60201 19.0 24
  231.06013 25.0 32
  243.06212 17.0 22
  244.06812 17.0 22
  259.06741 18.0 23
  264.25516 17.0 22
  269.0437 57.0 72
  269.05374 23.0 29
  270.06195 18.0 23
  270.94839 26.0 33
  271.01935 20.0 25
  271.06226 789.0 999
  272.05069 27.0 34
  272.06384 128.0 162
  287.89362 29.0 37
  305.04816 20.0 25
  305.07144 39.0 49
  323.03223 18.0 23
  323.07117 112.0 142
  323.08292 170.0 215
  324.07605 48.0 61
  325.09006 18.0 23
  424.14206 20.0 25
  447.08664 55.0 70
  447.10406 62.0 79
  448.0892 18.0 23
  449.10495 23.0 29
  451.62964 17.0 22
  769.10303 18.0 23
  769.16394 527.0 667
  769.2522 19.0 24
//

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