ACCESSION: MSBNK-RIKEN_IMS-LQB00213
RECORD_TITLE: PE 38:5; LC-ESI-QTOF; MS2
DATE: 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=38; MgfFile=160729_spleen_EPA_07_Neg; MgfId=1066

CH$NAME: PE 38:5
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₇₆NO₈P
CH$EXACT_MASS: 766.0559999999998
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,41H,3-4,6,8-10,12,14-16,20,23,25-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-,21-18-,24-22-
CH$LINK: INCHIKEY ZYMZKMQPPJPQHY-HAGCXRLMSA-N
CH$LINK: PUBCHEM CID:138318539

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 9.507897
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 764.5266

PK$SPLASH: splash10-01t9-0059100400-db9a3ac4965461536de5
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  78.957 256 6
  83.047 60 1
  122.001 131 3
  140.011 1041 27
  196.037 1367 35
  197.065 53 1
  205.125 90 2
  205.195 276 7
  205.207 82 2
  214.044 102 2
  231.205 275 7
  231.219 235 6
  251.202 244 6
  254.443 186 4
  255.197 89 2
  255.232 17837 466
  256.237 75 1
  257.222 67 1
  259.242 1213 31
  280.363 84 2
  281.248 9166 239
  283.259 61 1
  285.217 132 3
  285.256 2655 69
  301.218 132 3
  302.289 106 2
  303.231 16621 434
  311.228 124 3
  311.246 81 2
  327.226 95 2
  328.212 91 2
  328.232 151 3
  329.247 38243 999
  329.292 133 3
  434.255 419 10
  434.271 347 9
  434.292 60 1
  452.275 2869 75
  452.293 517 13
  460.26 111 2
  460.277 214 5
  460.299 121 3
  478.271 359 9
  478.292 1314 34
  482.263 142 3
  485.46 20 0
  500.28 131 3
  508.271 233 6
  508.292 163 4
  526.283 264 6
  526.306 91 2
  542.086 20 0
  628.549 20 0
  762.123 81 2
  762.186 30 0
  763.536 41 1
  763.667 24 0
  764.519 28259 738
  765.492 44 1
  765.533 84 2
//