ACCESSION: MSBNK-RIKEN_IMS-LQA00198
RECORD_TITLE: PE(16:1/14,15-EET); 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$NAME: PE(16:1/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₉P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-28-24-21-18-15-14-16-19-22-26-30-39-38(51-39)29-25-6-4-2/h10-11,14,16,18,21-22,26,37-39H,3-9,12-13,15,17,19-20,23-25,27-36,42H2,1-2H3,(H,45,46)/b11-10-,16-14-,21-18-,26-22-
CH$LINK: INCHIKEY FPHCVTCCOAXJFD-UXDZAWFQSA-N
CH$LINK: PUBCHEM CID:134730391

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$FOCUSED_ION: PRECURSOR_M/Z 752.4871934
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0065000900-fa783afa554988ac7261
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  140.011 10 79
  175.1443 10 79
  175.1462 10 79
  175.1481 10 79
  175.1499 15 118
  175.1518 15 118
  196.0379 10 79
  196.0439 10 79
  219.1308 10 79
  219.135 15 118
  219.1371 15 118
  219.1392 15 118
  219.1412 10 79
  219.1433 10 79
  219.1475 10 79
  219.1517 10 79
  221.1468 10 79
  253.1968 10 79
  253.1991 20 157
  253.2013 31 244
  253.2036 31 244
  253.2058 51 401
  253.208 46 362
  253.2103 92 724
  253.2125 66 519
  253.2148 127 999
  253.217 122 960
  253.2193 112 881
  253.2215 66 519
  253.2238 82 645
  253.226 41 323
  253.2282 31 244
  253.2305 15 118
  253.2327 10 79
  257.2135 10 79
  257.2203 15 118
  257.2225 15 118
  257.2271 15 118
  257.2293 36 283
  257.2316 10 79
  301.199 10 79
  301.2039 10 79
  301.2113 25 197
  301.2137 15 118
  301.2162 15 118
  301.2186 20 157
  301.2211 20 157
  301.226 15 118
  301.2309 20 157
  319.2014 10 79
  319.204 10 79
  319.2065 20 157
  319.209 20 157
  319.2115 31 244
  319.2141 41 323
  319.2166 61 480
  319.2191 56 441
  319.2216 51 401
  319.2242 61 480
  319.2267 66 519
  319.2292 87 684
  319.2317 36 283
  319.2342 61 480
  319.2368 36 283
  319.2418 20 157
  319.2443 10 79
  319.2519 15 118
  320.2232 10 79
  450.232 10 79
  450.241 10 79
  450.244 15 118
  450.25 20 157
  450.253 10 79
  450.259 20 157
  450.265 31 244
  450.2679 15 118
  450.2709 15 118
  498.2739 15 118
  752.3915 10 79
  752.4263 15 118
  752.4302 15 118
  752.4341 15 118
  752.4379 10 79
  752.4418 15 118
  752.4457 10 79
  752.4496 10 79
  752.4534 20 157
  752.4573 71 558
  752.4612 31 244
  752.465 51 401
  752.4689 76 598
  752.4728 66 519
  752.4766 87 684
  752.4805 71 558
  752.4844 87 684
  752.4883 122 960
  752.4921 107 842
  752.496 92 724
  752.4999 82 645
  752.5037 112 881
  752.5076 71 558
  752.5115 61 480
  752.5154 56 441
  752.5192 61 480
  752.5231 25 197
  752.527 25 197
  752.5347 31 244
  752.5463 10 79
//