ACCESSION: MSBNK-RIKEN_IMS-LQB00212
RECORD_TITLE: PE 38:5; 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 kidney; TwoDicalId=17; MgfFile=160827_Kidney_normal_Neg_02_never; MgfId=1185

CH$NAME: PE 38:5
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₇₆NO₈P
CH$EXACT_MASS: 765.530852
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 9.531202
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 764.5185

PK$SPLASH: splash10-0udi-0059100200-fa8d4184165001e104a1
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  78.958 580 4
  83.048 91 0
  96.97 112 0
  122.004 102 0
  140.011 2080 16
  152.994 101 0
  163.074 80 0
  169.125 63 0
  177.091 183 1
  177.158 100 0
  178.028 121 0
  179.18 70 0
  191.107 194 1
  191.179 68 0
  196.037 3099 24
  205.124 82 0
  205.194 2111 16
  214.045 204 1
  214.055 122 0
  217.118 60 0
  217.186 120 0
  217.203 60 0
  225.18 100 0
  231.211 358 2
  255.232 1123 8
  257.225 90 0
  259.171 84 0
  259.241 8141 63
  267.21 61 0
  279.225 50 0
  280.347 63 0
  280.367 265 2
  281.059 50 0
  281.139 81 0
  281.183 86 0
  281.247 61405 480
  283.206 50 0
  285.221 673 5
  285.253 214 1
  301.203 70 0
  301.223 163 1
  302.283 368 2
  303.079 62 0
  303.167 81 0
  303.231 127751 999
  304.233 96 0
  329.233 845 6
  329.245 1753 13
  404.254 142 1
  417.235 113 0
  426.241 91 0
  434.259 70 0
  452.261 157 1
  452.293 123 0
  460.258 549 4
  460.277 1731 13
  476.82 45 0
  478.291 12513 97
  478.343 67 0
  482.24 176 1
  482.261 654 5
  482.278 214 1
  482.291 102 0
  500.239 30 0
  500.268 480 3
  500.292 235 1
  526.292 63 0
  609.504 50 0
  762.069 113 0
  762.11 235 1
  764.279 30 0
  764.516 33735 264
  765.489 65 0
  765.525 85 0
  765.556 50 0
//