ACCESSION: MSBNK-RIKEN-PR310839
RECORD_TITLE: LPC 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-2

CH$NAME: LPC 16:0
CH$COMPOUND_CLASS: Lipids
CH$FORMULA: C₂₄H₅₀NO₇P
CH$EXACT_MASS: 495.64
CH$SMILES: O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3
CH$LINK: INCHIKEY ASWBNKHCZGQVJV-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 10.05
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 496.3402

PK$SPLASH: splash10-0002-0600900000-aff220e273a5eaac919c
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  86.09949 80.0 14
  96.08827 24.0 4
  104.10719 1544.0 273
  104.63943 16.0 3
  105.11232 120.0 21
  106.11614 22.0 4
  124.99854 142.0 25
  137.13405 18.0 3
  163.0172 24.0 4
  166.04752 23.0 4
  166.06334 64.0 11
  168.48148 37.0 7
  184.07442 2760.0 488
  185.04961 21.0 4
  185.07904 223.0 39
  186.09058 37.0 7
  201.16783 27.0 5
  260.81821 33.0 6
  313.26685 105.0 19
  313.28436 101.0 18
  314.25861 21.0 4
  314.27298 19.0 3
  314.29019 65.0 11
  353.5195 25.0 4
  419.23663 40.0 7
  419.25452 80.0 14
  453.33951 27.0 5
  478.15964 18.0 3
  478.28094 23.0 4
  478.31082 120.0 21
  478.32553 412.0 73
  478.3588 20.0 4
  478.38922 30.0 5
  479.30811 45.0 8
  479.33307 190.0 34
  480.31607 16.0 3
  496.1362 17.0 3
  496.26535 46.0 8
  496.30377 105.0 19
  496.33957 5647.0 999
  496.42358 18.0 3
//