ACCESSION: MSBNK-RIKEN_IMS-LQA00166
RECORD_TITLE: PC(18:2/8-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$NAME: PC(18:2/8-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₈NO₉P
CH$EXACT_MASS: 819.541417
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-29-32-36-43(48)35-31-27-25-23-17-15-13-11-9-7-2/h9,11,14-17,19-20,25,27,29,31-32,35,43-44,48H,6-8,10,12-13,18,21-24,26,28,30,33-34,36-42H2,1-5H3/b11-9-,16-14-,17-15-,20-19-,27-25-,32-29-,35-31+
CH$LINK: INCHIKEY DJTLAZCZOSFYLY-KDACNTSBSA-N
CH$LINK: PUBCHEM CID:134726934

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$FOCUSED_ION: PRECURSOR_M/Z 878.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0020000090-f0d908db97a6f92091c2
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  152.9944 5 68
  155.0659 5 68
  155.0677 5 68
  155.0747 8 108
  196.0382 5 68
  255.206 10 135
  255.2105 5 68
  255.2127 5 68
  255.2172 8 108
  255.2218 5 68
  279.2123 5 68
  279.217 8 108
  279.2194 18 243
  279.2241 10 135
  279.2264 10 135
  279.2288 5 68
  279.2311 20 270
  279.2335 23 310
  279.2359 31 418
  279.2382 26 351
  279.2406 13 176
  279.2429 10 135
  279.2453 8 108
  281.2388 5 68
  281.2412 8 108
  281.2436 5 68
  281.2459 8 108
  281.2483 8 108
  281.253 8 108
  281.2554 8 108
  281.2578 10 135
  281.2601 8 108
  299.1922 8 108
  299.1971 5 68
  299.1995 8 108
  299.2019 5 68
  299.2044 8 108
  299.2117 8 108
  299.2142 5 68
  317.1957 8 108
  317.1982 8 108
  317.2007 5 68
  317.2032 13 176
  317.2057 5 68
  317.2083 15 202
  317.2108 8 108
  317.2133 20 270
  317.2183 8 108
  317.2208 8 108
  317.2234 10 135
  373.2708 5 68
  504.3077 5 68
  504.3204 5 68
  504.3236 5 68
  506.3123 5 68
  506.3218 5 68
  506.3281 5 68
  506.3313 10 135
  506.3409 8 108
  506.3567 5 68
  733.47 8 108
  752.8364 5 68
  791.5239 8 108
  791.5676 5 68
  801.9785 5 68
  804.4457 5 68
  804.4617 10 135
  804.4658 10 135
  804.4697 10 135
  804.4738 15 202
  804.4777 18 243
  804.4818 23 310
  804.4857 15 202
  804.4897 23 310
  804.4937 20 270
  804.4977 23 310
  804.5018 38 513
  804.5057 54 729
  804.5098 56 756
  804.5137 64 864
  804.5178 38 513
  804.5217 59 796
  804.5258 64 864
  804.5298 59 796
  804.5338 74 999
  804.5378 48 648
  804.5417 31 418
  804.5458 28 378
  804.5497 33 446
  804.5538 26 351
  804.5578 26 351
  804.5618 33 446
  804.5698 18 243
  804.5738 26 351
  804.5778 8 108
  804.5818 5 68
  804.5858 10 135
  804.6018 5 68
  805.5306 5 68
  818.5254 5 68
  818.5456 5 68
  878.4854 5 68
  878.5189 5 68
  878.5314 10 135
  878.5397 18 243
  878.5439 10 135
  878.5481 10 135
  878.5523 15 202
  878.5565 8 108
  878.5607 10 135
  878.5648 15 202
  878.569 8 108
  878.5774 13 176
  878.5858 8 108
  878.59 5 68
  878.5941 10 135
  878.6067 8 108
  878.866 5 68
//