MassBank Record: PR309336

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6:3+6O fatty acyl hexoside; LC-ESI-QTOF; MS2

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

ACCESSION: PR309336
RECORD_TITLE: 6:3+6O fatty acyl hexoside; 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$NAME: 6:3+6O fatty acyl hexoside
CH$COMPOUND_CLASS: Fatty acyl hexosides
CH$FORMULA: C12H18O12
CH$EXACT_MASS: 354.2640000000000100044417195022106170654296875
CH$SMILES: O=C2OC(C(O)=C2(OC1OC(CO)C(O)C(O)C1(O)))C(O)C(O)O
CH$IUPAC: InChI=1S/C12H18O12/c13-1-2-3(14)4(15)5(16)12(22-2)24-9-6(17)8(23-11(9)21)7(18)10(19)20/h2-5,7-8,10,12-20H,1H2
CH$LINK: INCHIKEY DVMKRMXSGLOXJZ-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 1.78
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 353.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0901000000-38066ff3500b6f942bc3
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  71.01035 21.0 14
  101.02071 28.0 19
  111.00726 1485.0 999
  111.02096 18.0 12
  112.01225 207.0 139
  171.18552 16.0 11
  173.00783 424.0 285
  173.01526 106.0 71
  174.01134 16.0 11
  175.01004 20.0 13
  191.02052 16.0 11
  293.05447 36.0 24
  353.07535 325.0 219
//