ACCESSION: MSBNK-RIKEN-PR310844
RECORD_TITLE: LPC 18:2; 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$NAME: LPC 18:2
CH$COMPOUND_CLASS: Lipids
CH$FORMULA: C₂₆H₅₀NO₇P
CH$EXACT_MASS: 519.662
CH$SMILES: O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C26H50NO7P/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/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3
CH$LINK: INCHIKEY SPJFYYJXNPEZDW-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 9.52
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 520.3408

PK$SPLASH: splash10-00di-0600090000-769dcfd17d74cc446c78
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  60.08482 23.0 2
  66.30005 20.0 2
  83.04853 16.0 2
  83.08409 30.0 3
  86.09673 281.0 26
  95.08684 33.0 3
  104.10774 2333.0 219
  104.15543 16.0 2
  105.10903 170.0 16
  106.11203 33.0 3
  109.10069 36.0 3
  114.16095 17.0 2
  121.10263 22.0 2
  123.11948 19.0 2
  124.98752 30.0 3
  125.0022 210.0 20
  133.10046 19.0 2
  137.13072 25.0 2
  163.0127 18.0 2
  163.02519 16.0 2
  166.06102 84.0 8
  166.07082 63.0 6
  177.16162 16.0 2
  177.77882 30.0 3
  181.03116 20.0 2
  184.02757 18.0 2
  184.0368 16.0 2
  184.05707 57.0 5
  184.07515 5082.0 478
  184.14511 23.0 2
  185.05206 18.0 2
  185.07664 433.0 41
  185.52209 17.0 2
  186.08522 71.0 7
  186.35011 18.0 2
  186.63885 33.0 3
  187.90083 18.0 2
  221.00967 20.0 2
  235.92841 33.0 3
  258.10553 16.0 2
  258.11627 18.0 2
  259.11887 16.0 2
  305.25565 20.0 2
  307.25925 16.0 2
  332.59119 22.0 2
  337.2598 28.0 3
  338.28601 46.0 4
  339.27429 18.0 2
  356.16193 17.0 2
  369.18185 17.0 2
  381.67795 18.0 2
  438.30789 16.0 2
  439.1651 27.0 3
  443.25989 74.0 7
  502.29941 61.0 6
  502.3284 875.0 82
  503.31448 89.0 8
  503.33243 120.0 11
  503.35986 28.0 3
  504.12885 51.0 5
  504.33099 34.0 3
  505.3222 16.0 2
  506.80829 20.0 2
  511.42172 18.0 2
  518.32629 17.0 2
  519.30017 16.0 2
  519.31885 17.0 2
  519.65466 16.0 2
  519.88367 23.0 2
  520.2334 16.0 2
  520.24762 17.0 2
  520.28595 47.0 4
  520.34082 10624.0 999
  520.47052 23.0 2
//