ACCESSION: MSBNK-RIKEN_IMS-LQA00336
RECORD_TITLE: PI(18:0/12-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$NAME: PI(18:0/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₇H₈₃O₁₄P
CH$EXACT_MASS: 902.552047
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C47H83O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-22-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-23-20-19-21-25-29-33-38(48)32-28-24-10-8-6-4-2/h20-21,23-25,28-29,33,38-39,42-48,51-55H,3-19,22,26-27,30-32,34-37H2,1-2H3,(H,56,57)/b23-20-,25-21-,28-24-,33-29+
CH$LINK: INCHIKEY QEVVAHWVYYIHLH-RCVWLJBVSA-N
CH$LINK: PUBCHEM CID:134760521

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$FOCUSED_ION: PRECURSOR_M/Z 901.5447679
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0000000009-5951a42cd3b9478f3548
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
  78.96002 10 14
  78.96379 10 14
  152.9957 10 14
  152.9975 10 14
  179.1009 10 14
  179.1065 15 21
  179.1084 15 21
  179.1103 15 21
  179.1122 15 21
  222.9973 10 14
  222.9994 25 35
  240.9992 20 28
  241.0014 20 28
  241.0036 46 64
  241.0058 41 57
  241.008 25 35
  241.0102 15 21
  241.0124 46 64
  241.0146 31 43
  241.0167 25 35
  241.0189 46 64
  241.0255 10 14
  241.0277 15 21
  257.2251 10 14
  259.0091 10 14
  259.0227 10 14
  259.0318 15 21
  283.2491 10 14
  283.2514 25 35
  283.2538 25 35
  283.2562 10 14
  283.2585 10 14
  283.2609 31 43
  283.2633 51 70
  283.2657 51 70
  283.2681 36 50
  283.2704 51 70
  283.2728 31 43
  283.2752 20 28
  283.2776 25 35
  283.2799 20 28
  283.2823 10 14
  284.7399 10 14
  297.0461 10 14
  301.1994 10 14
  301.2068 10 14
  301.2117 15 21
  301.219 15 21
  315.046 10 14
  315.051 15 21
  319.2095 15 21
  319.212 46 64
  319.2145 31 43
  319.2171 31 43
  319.2196 51 70
  319.2221 56 77
  319.2246 25 35
  319.2271 46 64
  319.2297 71 98
  319.2322 41 57
  319.2347 41 57
  319.2372 51 70
  319.2397 10 14
  319.2423 31 43
  319.2675 10 14
  419.2331 10 14
  419.2389 10 14
  419.2418 15 21
  419.2447 15 21
  419.2476 15 21
  419.2504 10 14
  419.2562 36 50
  419.2591 20 28
  419.262 25 35
  419.2649 20 28
  419.2678 10 14
  419.2736 10 14
  455.2136 10 14
  494.5655 10 14
  581.2848 15 21
  581.2916 10 14
  581.2984 20 28
  581.3052 10 14
  581.3087 15 21
  581.312 25 35
  581.3154 15 21
  581.3188 25 35
  581.3223 15 21
  581.3325 25 35
  582.282 10 14
  599.3127 20 28
  599.3162 10 14
  599.3196 25 35
  599.3231 10 14
  599.3265 10 14
  599.33 10 14
  617.2583 10 14
  617.2653 10 14
  617.2688 15 21
  617.2723 10 14
  617.2828 10 14
  617.2933 10 14
  617.3004 15 21
  635.305 10 14
  708.3712 10 14
  901.4583 25 35
  901.4625 26 36
  901.4667 26 36
  901.4709 26 36
  901.4752 20 28
  901.4794 36 50
  901.4837 72 99
  901.4879 57 79
  901.4921 47 65
  901.4964 74 102
  901.5006 97 134
  901.5049 135 187
  901.5091 192 265
  901.5134 198 274
  901.5176 286 395
  901.5218 259 358
  901.5261 366 506
  901.5303 453 626
  901.5345 404 558
  901.5388 498 688
  901.543 723 999
  901.5472 543 750
  901.5515 593 819
  901.5557 560 774
  901.5599 687 949
  901.5641 597 825
  901.5684 606 837
  901.5726 470 649
  901.5769 431 596
  901.5811 359 496
  901.5854 304 420
  901.5896 320 442
  901.5938 297 410
  901.5981 171 236
  901.6023 199 275
  901.6066 138 191
  901.6108 121 167
  901.615 71 98
  901.6193 56 77
  901.6235 39 54
  901.6277 24 33
  901.632 16 22
  902.488 10 14
  902.5007 10 14
  902.5176 10 14
  902.5219 10 14
  902.5304 41 57
  902.5346 15 21
  902.5389 10 14
  902.5431 10 14
  902.5473 10 14
  902.5516 15 21
  902.5558 31 43
  902.5601 36 50
  902.5643 41 57
  902.5685 15 21
  902.5728 31 43
  902.577 20 28
  902.5812 15 21
  902.5855 10 14
  902.5939 10 14
  902.5982 20 28
  902.6024 20 28
  902.6109 10 14
  902.6321 10 14
//