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MassBank Record: MSBNK-RIKEN-PR309202

Coumaroyl + C6H9O8 (isomer of 843, 845, 846); LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR309202
RECORD_TITLE: Coumaroyl + C6H9O8 (isomer of 843, 845, 846); 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$NAME: Coumaroyl + C6H9O8 (isomer of 843, 845, 846)
CH$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 2.98
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 355.0656

PK$SPLASH: splash10-0a4i-5591000000-4497907a9e7c65bbc3e6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.01061 20.0 36
  71.01791 21.0 38
  75.00852 32.0 58
  85.02673 266.0 481
  87.00955 22.0 40
  89.02021 18.0 33
  111.00757 21.0 38
  129.01314 18.0 33
  147.0285 20.0 36
  147.03412 18.0 33
  163.03717 18.0 33
  191.01794 221.0 400
  191.03255 27.0 49
  192.02731 19.0 34
  209.03046 552.0 999
  211.03871 18.0 33
  310.10928 19.0 34
  355.05554 38.0 69
  355.06677 23.0 42
//

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