ACCESSION: MSBNK-RIKEN-PR309332
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-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$NAME: Flavone base + 4O, C-Hex-FeruloylHex
CH$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 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 3.84
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 785.1934

PK$SPLASH: splash10-000i-0002101900-8af2961bbda2118edb2b
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  88.98553 16.0 16
  89.02034 16.0 16
  193.0502 17.0 17
  218.02538 29.0 30
  235.05234 17.0 17
  235.06123 36.0 37
  239.67247 16.0 16
  295.07834 17.0 17
  309.03848 185.0 190
  311.05276 16.0 16
  323.05753 20.0 21
  326.01883 16.0 16
  327.03696 19.0 20
  339.05182 44.0 45
  351.0477 16.0 16
  357.04681 20.0 21
  429.07477 79.0 81
  429.10532 34.0 35
  430.0773 35.0 36
  441.10431 18.0 18
  443.11661 17.0 17
  472.3038 17.0 17
  487.07693 16.0 16
  490.12854 16.0 16
  507.63492 20.0 21
  609.13184 49.0 50
  609.16266 27.0 28
  623.12738 33.0 34
  624.18817 19.0 20
  665.15558 94.0 97
  784.19067 33.0 34
  785.10138 18.0 18
  785.12036 16.0 16
  785.16309 175.0 180
  785.19495 972.0 999
//