ACCESSION: MSBNK-RIKEN-PR309168
RECORD_TITLE: Hexosyl LPE 18:3; 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$NAME: Hexosyl LPE 18:3
CH$COMPOUND_CLASS: Lipids
CH$FORMULA: C₂₉H₅₂NO₁₂P
CH$EXACT_MASS: 637.706
CH$SMILES: CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)OC(CO)COP(O)(=O)OCCNC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(33)41-23(20-31)22-40-43(37,38)39-19-18-30-29-28(36)27(35)26(34)24(21-32)42-29/h3-4,6-7,9-10,23-24,26-32,34-36H,2,5,8,11-22H2,1H3,(H,37,38)/b4-3+,7-6+,10-9+
CH$LINK: INCHIKEY QFDVZERXJLVROF-IUQGRGSQSA-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 8.59
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 636.3157

PK$SPLASH: splash10-000i-0140209000-3952841a6fd2f5e31a34
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  169.94818 27.0 77
  196.0313 35.0 100
  214.03793 18.0 51
  277.21652 132.0 377
  278.22763 55.0 157
  474.27313 84.0 240
  475.26816 16.0 46
  516.27509 18.0 51
  516.29028 16.0 46
  636.31281 350.0 999
  636.34106 37.0 106
//