ACCESSION: MSBNK-RIKEN_IMS-LQB00235
RECORD_TITLE: PE 22:0; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2016.10.03)
AUTHORS: Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse kidney; TwoDicalId=762; MgfFile=160827_Kidney_EPA_Neg_06; MgfId=612

CH$NAME: PE 22:0
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₂₇H₅₄NO₈P
CH$EXACT_MASS: 551.358702
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C27H54NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(30)36-25(23-33-26(29)19-4-2)24-35-37(31,32)34-22-21-28/h25H,3-24,28H2,1-2H3,(H,31,32)
CH$LINK: INCHIKEY UBMDHNXDDLIHNP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:138269195

AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.450601
AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 550.3483

PK$SPLASH: splash10-001i-3090020000-464368b36118b684a800
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  87.041 102 131
  87.045 102 131
  87.048 132 170
  196.038 40 51
  266.078 30 38
  283.264 775 999
  462.296 33 42
  480.309 53 68
  550.332 51 65
  550.343 50 64
  550.354 80 103
//