ACCESSION: MSBNK-RIKEN_IMS-LQA00203
RECORD_TITLE: PE(16:1/20-HETE); 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$NAME: PE(16:1/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₉P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C41H72NO9P/c1-2-3-4-5-6-7-8-14-17-20-23-26-29-32-40(44)48-37-39(38-50-52(46,47)49-36-34-42)51-41(45)33-30-27-24-21-18-15-12-10-9-11-13-16-19-22-25-28-31-35-43/h7-9,11-12,15-16,19,21,24,39,43H,2-6,10,13-14,17-18,20,22-23,25-38,42H2,1H3,(H,46,47)/b8-7-,11-9-,15-12-,19-16-,24-21-
CH$LINK: INCHIKEY QAGKBILNACNFNV-JVZLGTRQSA-N
CH$LINK: PUBCHEM CID:134760022

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$SPLASH: splash10-014i-0049000800-acd85329c851d2014e85
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
  140.0057 10 21
  140.009 10 21
  140.014 20 41
  140.0157 10 21
  140.0224 10 21
  152.9955 10 21
  196.0258 10 21
  196.0318 10 21
  196.0338 15 31
  196.0357 10 21
  196.0377 10 21
  196.0456 10 21
  217.2029 10 21
  243.1943 10 21
  245.2118 10 21
  245.2206 20 41
  252.4272 10 21
  253.1989 20 41
  253.2012 25 51
  253.2034 66 136
  253.2057 92 189
  253.2079 148 304
  253.2102 173 356
  253.2124 224 460
  253.2147 189 388
  253.2169 229 471
  253.2191 235 483
  253.2214 178 366
  253.2236 189 388
  253.2259 97 199
  253.2281 76 156
  253.2304 71 146
  253.2326 51 105
  253.2349 56 115
  253.2371 10 21
  253.2394 15 31
  253.2416 15 31
  257.2224 10 21
  271.2046 10 21
  273.2136 10 21
  273.2276 15 31
  273.2299 10 21
  273.2322 10 21
  275.2277 10 21
  275.2323 15 31
  275.2347 15 31
  275.237 10 21
  275.2393 20 41
  275.2417 10 21
  275.244 10 21
  275.2511 25 51
  289.202 10 21
  289.2068 15 31
  289.2116 10 21
  289.2164 10 21
  289.2212 20 41
  291.2356 10 21
  301.1917 10 21
  301.1941 10 21
  301.2015 20 41
  301.2039 25 51
  301.2064 31 64
  301.2088 46 95
  301.2113 10 21
  301.2137 15 31
  301.2162 31 64
  301.2186 41 84
  301.2211 31 64
  301.2235 36 74
  301.226 15 31
  301.2284 20 41
  301.2308 15 31
  301.2333 15 31
  301.2357 10 21
  310.9691 10 21
  315.2034 10 21
  317.2156 10 21
  318.2342 10 21
  319.199 21 43
  319.2015 10 21
  319.204 37 76
  319.2065 62 127
  319.209 68 140
  319.2116 147 302
  319.2141 215 442
  319.2166 228 469
  319.2191 323 664
  319.2216 344 707
  319.2242 349 717
  319.2267 360 740
  319.2292 486 999
  319.2318 380 781
  319.2343 312 641
  319.2368 248 510
  319.2393 237 487
  319.2418 205 421
  319.2444 84 173
  319.2469 63 130
  319.2494 63 130
  319.2519 63 130
  319.2544 16 33
  319.2595 15 31
  320.2132 10 21
  320.2308 10 21
  432.2311 10 21
  432.2458 10 21
  432.2575 10 21
  450.2384 15 31
  450.2414 10 21
  450.2444 15 31
  450.2474 10 21
  450.2504 36 74
  450.2534 20 41
  450.2563 20 41
  450.2594 51 105
  450.2624 41 84
  450.2654 20 41
  450.2683 25 51
  450.2713 15 31
  450.2743 20 41
  450.2773 20 41
  450.2803 10 21
  450.2833 20 41
  450.2863 31 64
  450.2893 10 21
  450.2923 10 21
  450.3103 10 21
  498.2681 15 31
  498.2744 10 21
  498.2933 10 21
  516.2412 10 21
  612.7856 10 21
  752.4315 31 64
  752.4354 31 64
  752.4393 15 31
  752.4432 26 53
  752.447 56 115
  752.4509 41 84
  752.4548 98 201
  752.4586 73 150
  752.4625 142 292
  752.4664 130 267
  752.4702 100 206
  752.4741 236 485
  752.478 251 516
  752.4819 236 485
  752.4857 232 477
  752.4896 320 658
  752.4935 311 639
  752.4973 261 536
  752.5012 253 520
  752.5051 153 314
  752.509 221 454
  752.5128 236 485
  752.5167 210 432
  752.5206 146 300
  752.5244 173 356
  752.5283 88 181
  752.5322 89 183
  752.536 57 117
  752.5399 31 64
  752.5438 31 64
  752.5477 20 41
  752.5515 31 64
  752.5554 20 41
  752.5593 10 21
  752.5631 10 21
  752.5709 10 21
  752.5748 10 21
  752.5864 10 21
  753.4575 10 21
  753.4653 15 31
  753.4692 10 21
  753.473 10 21
  753.4808 10 21
  753.4847 10 21
  753.5001 10 21
  753.5156 10 21
  753.5195 15 31
//