ACCESSION: MSBNK-RIKEN-PR310847
RECORD_TITLE: MalonylHexCer 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$NAME: MalonylHexCer t18:0
CH$COMPOUND_CLASS: Lipids
CH$FORMULA: C₂₇H₄₉NO₁₂
CH$EXACT_MASS: 579.684
CH$SMILES: CCCCCCCCCCCCC(O)C(O)C(COC1OC(CC(C(O)=O)C(O)=O)C(O)C(O)C1O)NC(C)=O
CH$IUPAC: InChI=1S/C27H49NO12/c1-3-4-5-6-7-8-9-10-11-12-13-19(30)21(31)18(28-16(2)29)15-39-27-24(34)23(33)22(32)20(40-27)14-17(25(35)36)26(37)38/h17-24,27,30-34H,3-15H2,1-2H3,(H,28,29)(H,35,36)(H,37,38)
CH$LINK: INCHIKEY TZNOUJCNSUIBIN-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 4.79
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 580.3347

PK$SPLASH: splash10-001i-0013090000-a5637ec5637cf49ee2a5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  93.06993 22.0 34
  157.04951 16.0 25
  188.12234 16.0 25
  210.22818 18.0 28
  243.66029 33.0 51
  279.19891 66.0 101
  296.24533 16.0 25
  296.26312 23.0 35
  314.23755 17.0 26
  314.26843 71.0 109
  314.28842 17.0 26
  315.27652 35.0 54
  332.26047 16.0 25
  332.28671 55.0 84
  332.29822 31.0 48
  333.28278 33.0 51
  340.58237 18.0 28
  464.56528 33.0 51
  518.09961 19.0 29
  536.35333 16.0 25
  538.33636 16.0 25
  579.14484 16.0 25
  580.32928 651.0 999
//