ACCESSION: MSBNK-RIKEN-PR310840
RECORD_TITLE: LPC 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$NAME: LPC 18:3
CH$COMPOUND_CLASS: Lipids
CH$FORMULA: C₂₆H₄₈NO₇P
CH$EXACT_MASS: 517.646
CH$SMILES: O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC=CCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,15-16,25,28H,5-8,11,14,17-24H2,1-4H3
CH$LINK: INCHIKEY MRTUWVDDQVMUCR-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 8.75
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 518.3223

PK$SPLASH: splash10-0gc0-0900080000-f4a4a179b8f0c1ee644d
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  86.09496 60.0 109
  86.10074 31.0 56
  104.09997 60.0 109
  104.10764 147.0 266
  125.00124 74.0 134
  130.19385 27.0 49
  163.11029 20.0 36
  184.071 359.0 650
  184.0782 131.0 237
  185.07323 39.0 71
  186.09041 26.0 47
  333.17017 18.0 33
  357.09247 19.0 34
  405.14703 27.0 49
  500.3118 107.0 194
  501.26544 20.0 36
  501.3136 30.0 54
  518.26904 44.0 80
  518.32275 552.0 999
  518.35107 36.0 65
//