ACCESSION: MSBNK-RIKEN_IMS-LQB00591
RECORD_TITLE: PE 40:5; 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 liver; TwoDicalId=97; MgfFile=160824_Liver_EPA_Neg_10; MgfId=916

CH$NAME: PE 40:5
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₅H₈₀NO₈P
CH$EXACT_MASS: 793.562152
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-
CH$LINK: INCHIKEY KYERVKWKQQBRQB-NIZIMQIGSA-N
CH$LINK: PUBCHEM CID:138198992

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 10.46396
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 792.5519

PK$SPLASH: splash10-004l-0059100700-d022b90dde91f6d5d7d3
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  78.959 100 5
  139.998 35 2
  140.011 255 14
  196.036 413 24
  205.117 20 1
  214.047 65 3
  231.133 25 1
  231.211 141 8
  231.225 35 2
  245.154 30 1
  251.193 55 3
  251.204 95 5
  257.224 45 2
  259.18 25 1
  282.375 73 4
  283.262 8481 495
  284.26 20 1
  285.257 1300 75
  299.237 20 1
  301.212 20 1
  303.231 85 4
  309.278 75 4
  311.235 89 5
  327.227 60 3
  328.202 33 1
  328.223 67 3
  329.245 17110 999
  330.245 21 1
  452.249 35 2
  462.271 60 3
  462.294 301 17
  465.233 25 1
  480.303 1602 93
  498.939 10 0
  508.252 40 2
  508.278 121 7
  526.257 15 0
  526.296 130 7
  642.544 15 0
  718.538 15 0
  789.989 20 1
  790.04 30 1
  790.084 35 2
  791.472 10 0
  792.466 55 3
  792.545 13629 796
  792.811 10 0
  792.924 10 0
  793.106 11 0
  793.51 25 1
  793.549 30 1
  793.579 25 1
//