ACCESSION: MSBNK-RIKEN_IMS-LQB00204
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 spleen; TwoDicalId=48; MgfFile=160729_spleen_EPA_07_Neg; MgfId=1335

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 10.43208
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 792.5544

PK$SPLASH: splash10-005c-0059100600-c79ffa20308ead3d1308
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  78.959 155 4
  122.001 80 2
  140.009 509 16
  169.125 35 1
  178.026 35 1
  191.11 40 1
  195.129 39 1
  196.038 674 21
  205.122 40 1
  205.189 30 0
  214.051 75 2
  221.151 55 1
  231.13 25 0
  231.21 337 10
  245.151 45 1
  251.188 30 0
  251.205 152 4
  255.231 237 7
  257.225 65 2
  259.236 36 1
  282.381 103 3
  283.264 16596 532
  284.266 38 1
  285.257 1923 61
  297.263 25 0
  303.232 541 17
  309.266 102 3
  309.28 194 6
  311.226 100 3
  311.238 35 1
  311.249 45 1
  327.231 61 1
  328.206 65 2
  328.229 115 3
  329.247 31145 999
  330.235 38 1
  330.255 45 1
  331.253 35 1
  357.271 30 0
  406.271 35 1
  452.24 25 0
  462.266 55 1
  462.302 596 19
  480.282 610 19
  480.307 2383 76
  481.31 15 0
  488.31 25 0
  506.304 35 1
  506.338 45 1
  508.256 62 1
  508.277 307 9
  526.267 60 1
  526.296 197 6
  527.357 10 0
  642.539 10 0
  718.509 30 0
  718.536 40 1
  718.557 45 1
  731.572 16 0
  732.593 36 1
  790.038 55 1
  790.078 45 1
  790.107 20 0
  792.294 20 0
  792.353 13 0
  792.465 40 1
  792.553 22708 729
  792.662 32 1
  793.546 72 2
  793.575 86 2
//