ACCESSION: MSBNK-RIKEN_IMS-LQB00573
RECORD_TITLE: PE 36:5; 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 brain; TwoDicalId=246; MgfFile=160720_brain_AA_18_Neg; MgfId=834

CH$NAME: PE 36:5
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₁H₇₂NO₈P
CH$EXACT_MASS: 737.499552
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,39H,3-4,6,8-10,12,15,19,21,23-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,16-14-,18-17-,22-20-
CH$LINK: INCHIKEY CXGZFWPMXPAZEA-NUNQZGBLSA-N
CH$LINK: PUBCHEM CID:138140034

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 8.820026
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 736.4922

PK$SPLASH: splash10-0udr-0067100900-7f40258b70c3254ec2a8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  140.014 61 41
  196.036 30 20
  205.198 40 27
  253.217 978 662
  255.226 65 44
  259.228 50 33
  259.251 91 61
  269.244 20 13
  290.089 30 20
  292.1 21 14
  303.229 1477 999
  432.252 50 33
  450.241 50 33
  450.255 112 75
  450.269 142 96
  482.273 30 20
  676.585 30 20
  734.217 23 15
  736.479 765 517
  736.496 438 296
  736.511 480 324
  736.566 43 29
//