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MassBank Record: MSBNK-RIKEN-PR310837

HexCer t18:0; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR310837
RECORD_TITLE: HexCer t18:0; 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$NAME: HexCer t18:0
CH$COMPOUND_CLASS: Lipids
CH$FORMULA: C24H47NO9
CH$EXACT_MASS: 493.638
CH$SMILES: CCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(C)=O
CH$IUPAC: InChI=1S/C24H47NO9/c1-3-4-5-6-7-8-9-10-11-12-13-18(28)20(29)17(25-16(2)27)15-33-24-23(32)22(31)21(30)19(14-26)34-24/h17-24,26,28-32H,3-15H2,1-2H3,(H,25,27)
CH$LINK: INCHIKEY IAPUZRMYFXZQIM-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 POSITIVE
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 4.55
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 494.3318

PK$SPLASH: splash10-000x-0009600000-a875752418d9510bdc8c
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  90.05625 16.0 28
  97.02974 16.0 28
  121.10387 30.0 53
  175.11259 16.0 28
  247.77434 16.0 28
  251.17676 18.0 32
  278.22995 19.0 33
  314.23715 24.0 42
  314.25165 38.0 67
  314.2691 225.0 396
  314.28357 42.0 74
  314.29611 18.0 32
  315.27216 59.0 104
  328.09521 16.0 28
  332.24051 31.0 55
  332.26892 110.0 193
  332.28183 203.0 357
  333.28226 79.0 139
  442.64221 16.0 28
  494.27002 20.0 35
  494.3363 568.0 999
//

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