ACCESSION: MSBNK-RIKEN-PR309167
RECORD_TITLE: Hexosyl LPE 16:0; 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$NAME: Hexosyl LPE 16:0
CH$COMPOUND_CLASS: Lipids
CH$FORMULA: C₂₇H₅₄NO₁₂P
CH$EXACT_MASS: 615.7
CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCNC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)37-19-21(30)20-39-41(35,36)38-17-16-28-27-26(34)25(33)24(32)22(18-29)40-27/h21-22,24-30,32-34H,2-20H2,1H3,(H,35,36)/t21-,22?,24?,25?,26?,27?/m1/s1
CH$LINK: INCHIKEY UISOORRILGPHLE-OEYVFKEPSA-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 9.71
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 614.3283

PK$SPLASH: splash10-03di-0040309000-faf87b9f80a4c7f4315f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  152.9994 16.0 29
  238.04555 20.0 36
  255.21466 19.0 34
  255.23216 301.0 546
  256.19376 16.0 29
  256.23083 67.0 121
  452.27542 153.0 277
  452.29138 79.0 143
  453.28766 17.0 31
  494.28427 17.0 31
  524.30084 22.0 40
  614.31567 239.0 433
  614.33826 551.0 999
//