ACCESSION: MSBNK-RIKEN_IMS-LQB00570
RECORD_TITLE: PE 38:6; 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=12; MgfFile=160827_Kidney_DHA_Neg_15; MgfId=1194

CH$NAME: PE 38:6
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₇₄NO₈P
CH$EXACT_MASS: 763.515202
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-
CH$LINK: INCHIKEY MPWUZHVZZKSTPV-LGFBOSHVSA-N
CH$LINK: PUBCHEM CID:6426738

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 9.323308
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 762.5019

PK$SPLASH: splash10-0bvi-0195100200-3f9ab906ed5bf6fdc6ca
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  78.958 1185 14
  93.071 151 1
  95.085 111 1
  96.97 132 1
  105.069 173 2
  107.087 317 3
  109.103 131 1
  117.069 215 2
  119.084 132 1
  121.103 570 7
  122.0 296 3
  123.117 142 1
  127.079 111 1
  131.084 133 1
  133.102 243 3
  135.118 296 3
  137.135 92 1
  140.012 3388 42
  143.082 102 1
  147.121 224 2
  149.134 245 3
  151.152 81 1
  152.995 131 1
  153.089 108 1
  161.13 181 2
  163.073 144 1
  163.083 111 1
  163.142 105 1
  163.152 183 2
  167.104 85 1
  175.149 295 3
  177.092 233 2
  177.163 1133 14
  178.027 182 2
  181.126 110 1
  187.157 80 1
  189.167 276 3
  191.1 81 1
  191.181 1041 13
  195.159 79 0
  196.038 4784 60
  201.163 80 1
  203.171 86 1
  203.182 153 1
  205.128 91 1
  209.156 80 1
  214.047 409 5
  215.174 100 1
  217.124 130 1
  217.198 142 1
  227.178 81 1
  229.196 4618 57
  231.139 100 1
  241.194 304 3
  243.139 141 1
  249.185 1163 14
  254.434 316 3
  255.155 123 1
  255.233 79708 999
  257.155 150 1
  271.175 91 1
  281.227 163 2
  281.248 153 1
  282.362 215 2
  283.177 74 0
  283.243 35324 443
  285.186 60 0
  291.216 70 0
  297.22 213 2
  299.199 60 0
  303.239 50 0
  309.222 478 5
  315.234 53 0
  325.209 80 1
  326.203 256 3
  326.227 106 1
  327.232 72238 906
  327.278 75 0
  328.227 126 1
  378.239 196 2
  391.225 90 1
  432.894 49 0
  434.268 3520 44
  434.307 51 0
  450.239 70 0
  450.879 56 0
  452.276 17983 225
  474.101 20 0
  479.298 20 0
  480.275 35 0
  504.665 20 0
  506.225 50 0
  506.263 1368 17
  524.257 266 3
  524.279 704 8
  541.875 20 0
  553.618 20 0
  563.494 70 0
  575.695 23 0
  581.593 20 0
  688.546 141 1
  744.544 45 0
  760.098 205 2
  760.186 33 0
  760.498 35 0
  761.492 53 0
  762.268 50 0
  762.338 92 1
  762.501 40537 508
  763.489 139 1
  763.512 94 1
  763.665 41 0
//