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MassBank Record: PR308959

Vanillic acid + O-sulfonateHex; LC-ESI-QTOF; MS2

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

ACCESSION: PR308959
RECORD_TITLE: Vanillic acid + O-sulfonateHex; 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-3

CH$NAME: Vanillic acid + O-sulfonateHex
CH$COMPOUND_CLASS: Sulfate containing metabolites
CH$FORMULA: C14H18O12S
CH$EXACT_MASS: 410.351
CH$SMILES: O=C(O)C2=CC=C(OC1OC(COS(=O)(=O)O)C(O)C(O)C1(O))C(OC)=C2
CH$IUPAC: InChI=1S/C14H18O12S/c1-23-8-4-6(13(18)19)2-3-7(8)25-14-12(17)11(16)10(15)9(26-14)5-24-27(20,21)22/h2-4,9-12,14-17H,5H2,1H3,(H,18,19)(H,20,21,22)
CH$LINK: INCHIKEY YHVRMRPNSSPKAB-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 2.3
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 409.0442

PK$SPLASH: splash10-0a4i-3240900000-8d72650264110947065a
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  80.96651 20.0 45
  96.95706 110.0 248
  96.96732 21.0 47
  98.95056 18.0 41
  113.0224 24.0 54
  138.96764 22.0 50
  138.98056 21.0 47
  150.96947 27.0 61
  171.93611 18.0 41
  241.00166 165.0 372
  241.99902 18.0 41
  242.99121 23.0 52
  409.04153 443.0 999
//

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