ACCESSION: MSBNK-RIKEN-PR310841
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 8.85
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 518.3263

PK$SPLASH: splash10-0159-0600090000-8dbdbb72471330eee8ed
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  67.05758 23.0 9
  86.09468 47.0 18
  86.10485 21.0 8
  95.08897 16.0 6
  104.10987 396.0 153
  104.11783 40.0 15
  105.11201 49.0 19
  107.12321 20.0 8
  120.09402 23.0 9
  125.00007 103.0 40
  125.00935 16.0 6
  125.39157 45.0 17
  132.10168 28.0 11
  159.11388 21.0 8
  166.05954 16.0 6
  166.06737 23.0 9
  167.06898 22.0 9
  183.34892 16.0 6
  184.05606 38.0 15
  184.07628 1343.0 519
  185.07649 106.0 41
  185.0858 63.0 24
  193.13762 18.0 7
  256.52982 16.0 6
  258.09958 23.0 9
  311.04831 17.0 7
  335.25668 19.0 7
  441.23453 16.0 6
  447.51215 18.0 7
  500.30557 186.0 72
  500.31967 117.0 45
  500.34146 22.0 9
  501.28198 34.0 13
  501.31439 113.0 44
  516.25519 16.0 6
  518.25159 40.0 15
  518.32648 2584.0 999
//