ACCESSION: MSBNK-RIKEN_IMS-LQB00252
RECORD_TITLE: PG 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 lung; TwoDicalId=19; MgfFile=160901_Lung_DHA_Neg_14; MgfId=516

CH$NAME: PG 38:6
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₄H₇₅O₁₀P
CH$EXACT_MASS: 794.509787
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41-42,45-46H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-
CH$LINK: INCHIKEY HUFCXYMYEWLLHT-LGFBOSHVSA-N
CH$LINK: PUBCHEM CID:138172530

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 8.297842
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 793.4993

PK$SPLASH: splash10-055f-0197100800-a38d2db3729de82cdea4
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  78.959 653 9
  93.071 90 1
  96.971 110 1
  107.088 203 3
  109.103 101 1
  117.069 90 1
  119.085 90 1
  121.096 71 1
  121.103 115 1
  123.116 106 1
  131.088 80 1
  133.1 151 2
  135.116 112 1
  137.132 111 1
  147.12 162 2
  149.136 152 2
  151.147 106 1
  152.995 3160 48
  161.132 101 1
  163.073 101 1
  163.147 151 2
  171.007 2099 31
  175.147 112 1
  175.155 94 1
  177.094 73 1
  177.154 112 1
  177.164 490 7
  181.122 91 1
  185.124 70 1
  189.164 242 3
  191.18 591 9
  191.191 122 1
  201.168 111 1
  203.106 80 1
  203.181 194 2
  205.198 80 1
  209.013 154 2
  209.028 235 3
  217.122 141 2
  217.197 110 1
  227.031 1334 20
  229.195 3094 47
  231.139 80 1
  241.195 171 2
  245.042 151 2
  249.183 764 11
  254.437 306 4
  255.233 42265 644
  281.232 110 1
  282.351 95 1
  283.243 24090 367
  291.214 51 0
  297.223 201 3
  309.22 296 4
  309.234 142 2
  315.226 50 0
  326.191 122 1
  326.203 71 1
  326.214 162 2
  327.232 54451 829
  328.234 57 0
  391.205 267 4
  391.21 379 5
  391.227 1731 26
  409.22 101 1
  409.241 185 2
  436.799 63 0
  463.209 193 2
  463.222 214 3
  463.237 234 3
  465.257 3647 55
  481.224 123 1
  481.75 77 1
  483.217 112 1
  483.27 9259 141
  492.373 30 0
  501.739 30 0
  537.227 158 2
  537.26 937 14
  537.292 71 1
  555.236 159 2
  555.273 530 8
  555.304 51 0
  719.463 162 2
  761.472 50 0
  790.92 50 0
  790.974 226 3
  790.998 205 3
  791.02 112 1
  791.05 91 1
  792.608 55 0
  793.075 61 0
  793.297 40 0
  793.497 65609 999
  793.935 47 0
  794.471 76 1
  794.496 152 2
  794.777 48 0
//