ACCESSION: MSBNK-RIKEN_IMS-LQA00116
RECORD_TITLE: PC(18:0/15-HEPE); LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2017.09.05)
AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COMMENT: RIKEN oxidized phospholipids

CH$NAME: PC(18:0/15-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₉P
CH$EXACT_MASS: 823.572717
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO9P/c1-6-8-10-12-13-14-15-16-17-18-19-23-26-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-27-24-21-20-22-25-28-32-36-43(48)35-31-11-9-7-2/h9,11,20,22,24,27-28,31-32,35,43-44,48H,6-8,10,12-19,21,23,25-26,29-30,33-34,36-42H2,1-5H3/b11-9-,22-20-,27-24-,32-28-,35-31+
CH$LINK: INCHIKEY COAREZXOZGGIKB-LURSIPCYSA-N
CH$LINK: PUBCHEM CID:134724574

AC$INSTRUMENT: Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um), Sciex TripleTOF5600
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30-50

MS$FOCUSED_ION: PRECURSOR_M/Z 882.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0a4i-0011000090-38441d489be0f7b60c04
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
  78.95549 20 42
  168.0383 20 42
  175.1464 20 42
  219.1226 31 65
  219.133 41 86
  219.1351 31 65
  219.1372 41 86
  219.1393 20 42
  219.1414 31 65
  219.1456 20 42
  219.1602 20 42
  224.0689 20 42
  248.1394 20 42
  255.2036 41 86
  255.2058 20 42
  255.2081 20 42
  255.2126 31 65
  255.2148 61 128
  255.2216 20 42
  283.2464 31 65
  283.2511 41 86
  283.2535 71 149
  283.2559 112 236
  283.2583 112 236
  283.2607 71 149
  283.263 92 193
  283.2654 41 86
  283.2678 102 215
  283.2701 92 193
  283.2725 71 149
  283.2749 31 65
  283.2773 31 65
  283.2796 41 86
  283.282 20 42
  283.2844 31 65
  299.192 20 42
  299.1944 31 65
  299.1969 41 86
  299.1993 61 128
  299.2018 20 42
  299.2091 20 42
  299.214 20 42
  303.23 20 42
  317.1955 82 172
  317.198 41 86
  317.2005 61 128
  317.203 82 172
  317.2055 92 193
  317.208 102 215
  317.2106 92 193
  317.2131 82 172
  317.2156 153 322
  317.2181 92 193
  317.2206 71 149
  317.2231 61 128
  317.2256 20 42
  317.2281 41 86
  317.2307 20 42
  317.2357 31 65
  317.2407 20 42
  508.3173 20 42
  508.3204 31 65
  508.3268 20 42
  508.33 20 42
  508.3363 51 107
  508.3395 20 42
  508.3459 82 172
  508.3554 31 65
  508.3618 20 42
  702.0248 20 42
  702.9336 20 42
  702.9635 20 42
  702.9673 20 42
  702.9747 20 42
  737.4453 20 42
  737.4567 20 42
  737.4797 20 42
  737.5334 20 42
  774.9938 20 42
  775.0016 20 42
  775.0173 31 65
  775.0409 20 42
  775.0488 31 65
  775.0645 20 42
  775.0723 20 42
  805.9146 21 44
  807.0966 21 44
  808.4761 31 65
  808.4962 52 109
  808.5002 104 219
  808.5042 126 265
  808.5082 117 246
  808.5122 157 330
  808.5162 190 400
  808.5203 349 734
  808.5242 247 519
  808.5283 235 494
  808.5323 267 562
  808.5363 246 517
  808.5403 420 883
  808.5443 246 517
  808.5483 408 858
  808.5523 354 745
  808.5563 418 879
  808.5604 463 974
  808.5644 475 999
  808.5684 270 568
  808.5724 367 772
  808.5764 355 747
  808.5804 259 545
  808.5844 300 631
  808.5884 183 385
  808.5925 161 339
  808.5965 96 202
  808.6005 96 202
  808.6045 86 181
  808.6085 54 114
  808.6125 32 67
  808.6205 11 23
  808.6246 34 72
  808.6285 41 86
  808.6326 21 44
  808.6406 20 42
  809.5276 31 65
  809.5356 31 65
  809.5557 20 42
  809.5597 20 42
  809.5677 20 42
  822.5706 20 42
  822.5949 31 65
  882.4789 20 42
  882.4957 20 42
  882.4999 31 65
  882.5041 31 65
  882.525 20 42
  882.5418 31 65
  882.546 31 65
  882.5502 51 107
  882.5544 41 86
  882.567 20 42
  882.5712 31 65
  882.5754 20 42
  882.5795 61 128
  882.5837 41 86
  882.588 51 107
  882.5921 20 42
  882.5963 92 193
  882.6005 51 107
  882.6047 41 86
  882.6089 41 86
  882.6131 41 86
//