ACCESSION: MSBNK-RIKEN-PR310846
RECORD_TITLE: LPC 18:1; 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$NAME: LPC 18:1
CH$COMPOUND_CLASS: Lipids
CH$FORMULA: C₂₆H₅₂NO₇P
CH$EXACT_MASS: 521.678
CH$SMILES: O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC
CH$IUPAC: InChI=1S/C26H52NO7P/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/h12-13,25,28H,5-11,14-24H2,1-4H3
CH$LINK: INCHIKEY YAMUFBLWGFFICM-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 10.28
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 522.3563

PK$SPLASH: splash10-00di-0500090000-a36638f2645043b4619d
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  60.0773 22.0 4
  67.05256 35.0 6
  86.09634 100.0 18
  86.10052 171.0 31
  104.10822 1004.0 182
  105.11687 18.0 3
  119.69479 16.0 3
  124.99422 49.0 9
  125.00333 133.0 24
  153.12077 16.0 3
  163.01213 33.0 6
  184.05048 21.0 4
  184.07597 2548.0 462
  185.0717 70.0 13
  186.07805 111.0 20
  197.24118 40.0 7
  258.11859 16.0 3
  333.86047 17.0 3
  339.29535 89.0 16
  339.30789 66.0 12
  436.12561 16.0 3
  446.25201 17.0 3
  504.32291 52.0 9
  504.35312 299.0 54
  505.33145 16.0 3
  505.35849 111.0 20
  506.33926 21.0 4
  522.18622 16.0 3
  522.26123 16.0 3
  522.30908 66.0 12
  522.35577 5507.0 999
//