ACCESSION: MSBNK-RIKEN-PR310930
RECORD_TITLE: Flavonol base + 4O, O-Hex O-MalonylHex; 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$NAME: Flavonol base + 4O, O-Hex O-MalonylHex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₀H₃₂O₂₀
CH$EXACT_MASS: 712.566
CH$SMILES: O=C(O)CC(=O)OCC5OC(OC=3C(=O)C=4C(O)=CC(OC1OC(CO)C(O)C(O)C1(O))=CC=4(OC=3(C=2C=CC(O)=C(O)C=2)))C(O)C(O)C5(O)
CH$IUPAC: InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36)
CH$LINK: INCHIKEY ZLQYEKDHCDLAGO-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 3.11
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 713.1575

PK$SPLASH: splash10-0w29-0009310500-bfeaa382250d3107bdd0
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  98.97891 17.0 13
  127.03558 37.0 28
  128.04366 28.0 21
  145.0537 44.0 33
  189.02744 18.0 14
  231.04909 25.0 19
  231.06114 26.0 20
  302.03537 23.0 17
  303.05423 1326.0 999
  304.05133 159.0 120
  304.62283 24.0 18
  306.40939 20.0 15
  327.03479 18.0 14
  351.05273 26.0 20
  369.05093 20.0 15
  412.07803 25.0 19
  455.79953 18.0 14
  463.08401 21.0 16
  463.87122 18.0 14
  464.09695 19.0 14
  464.7287 18.0 14
  465.09219 67.0 50
  465.10416 187.0 141
  465.12457 57.0 43
  466.09647 88.0 66
  466.11551 18.0 14
  467.08725 18.0 14
  467.12927 39.0 29
  471.07593 18.0 14
  523.29028 26.0 20
  533.07648 30.0 23
  533.10052 21.0 16
  551.10376 108.0 81
  552.10181 37.0 28
  557.10626 46.0 35
  577.15277 20.0 15
  697.15393 21.0 16
  711.18103 17.0 13
  713.10773 54.0 41
  713.1413 224.0 169
  713.16266 698.0 526
//