MassBank Record: PR309338

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12:4+4O fatty acyl hexoside; LC-ESI-QTOF; MS2

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

ACCESSION: PR309338
RECORD_TITLE: 12:4+4O 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$NAME: 12:4+4O fatty acyl hexoside
CH$COMPOUND_CLASS: Fatty acyl hexosides
CH$FORMULA: C18H28O10
CH$EXACT_MASS: 404.41199999999997771737980656325817108154296875
CH$SMILES: O=C(O)CC(O)C(C)CC=CC=C(C(=O)OC1OC(CO)C(O)C(O)C1(O))C
CH$IUPAC: InChI=1S/C18H28O10/c1-9(11(20)7-13(21)22)5-3-4-6-10(2)17(26)28-18-16(25)15(24)14(23)12(8-19)27-18/h3-4,6,9,11-12,14-16,18-20,23-25H,5,7-8H2,1-2H3,(H,21,22)
CH$LINK: INCHIKEY JWAGJGCOOSEMAU-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 2.76
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 403.1611
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-1600900000-504913485c005289b76a
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  71.75164 29.0 47
  89.02705 43.0 69
  101.02113 38.0 61
  113.02065 18.0 29
  125.08614 29.0 47
  131.02863 17.0 27
  143.088 42.0 67
  149.08961 20.0 32
  161.09634 152.0 244
  162.09956 23.0 37
  163.16296 20.0 32
  179.10489 112.0 180
  182.72348 17.0 27
  385.14368 19.0 31
  403.13348 22.0 35
  403.15808 622.0 999
//