ACCESSION: MSBNK-RIKEN-PR309203
RECORD_TITLE: Coumaroyl + C6H9O8 (isomer of 843, 844, 845); 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$NAME: Coumaroyl + C6H9O8 (isomer of 843, 844, 845)
CH$COMPOUND_CLASS: Glucuronic acid derivatives
CH$FORMULA: C₁₅H₁₆O₁₀
CH$EXACT_MASS: 356.283
CH$SMILES: O=C(OC(C(=O)O)C(O)C(O)C(O)C(=O)O)C=CC1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24)
CH$LINK: INCHIKEY LWEUFDJHDOPWFE-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 3.11
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 355.066

PK$SPLASH: splash10-0a4i-1591000000-62e682f08528f87efd78
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.01778 19.0 64
  85.02576 18.0 61
  85.0302 20.0 68
  129.01379 19.0 64
  145.03328 19.0 64
  147.02756 68.0 230
  191.01965 116.0 392
  200.17821 18.0 61
  209.03157 296.0 999
  210.02789 39.0 132
  211.03433 18.0 61
  337.05573 23.0 78
  355.06494 40.0 135
//