ACCESSION: MSBNK-RIKEN_IMS-LQB00581
RECORD_TITLE: PE 36:1; 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 brain; TwoDicalId=72; MgfFile=160720_brain_AA_18_Neg; MgfId=1626

CH$NAME: PE 36:1
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₁H₈₀NO₈P
CH$EXACT_MASS: 745.562152
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)/b20-18-
CH$LINK: INCHIKEY JQKOHRZNEOQNJE-ZZEZOPTASA-N
CH$LINK: PUBCHEM CID:9546734

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 11.1291
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 744.5527

PK$SPLASH: splash10-001i-0090000100-dee2568971c31f040c55
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  78.96 204 2
  96.969 70 0
  122.002 100 1
  140.01 968 10
  152.996 43 0
  178.027 82 0
  196.038 1376 14
  214.036 81 0
  214.054 70 0
  253.219 50 0
  255.228 479 5
  255.243 214 2
  280.369 266 2
  280.395 94 0
  281.249 94516 999
  281.561 75 0
  282.254 82 0
  282.391 50 0
  283.028 60 0
  283.263 33156 350
  309.279 2338 24
  404.251 84 0
  406.269 60 0
  419.251 63 0
  452.278 106 1
  460.268 244 2
  460.292 325 3
  462.299 1213 12
  478.294 540 5
  480.179 21 0
  480.264 227 2
  480.306 4786 50
  488.299 30 0
  563.362 64 0
  563.741 118 1
  563.929 65 0
  565.272 45 0
  570.791 53 0
  638.916 20 0
  742.186 101 1
  742.235 120 1
  744.427 24 0
  744.552 27957 295
  744.624 113 1
  745.547 73 0
  745.577 50 0
  745.745 25 0
//