ACCESSION: MSBNK-RIKEN_IMS-LQA00335
RECORD_TITLE: PI(18:0/12-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$NAME: PI(18:0/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₇H₈₁O₁₄P
CH$EXACT_MASS: 900.536397
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H81O14P/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/h6,8,20-21,23-25,28-29,33,38-39,42-48,51-55H,3-5,7,9-19,22,26-27,30-32,34-37H2,1-2H3,(H,56,57)/b8-6-,23-20-,25-21-,28-24-,33-29+
CH$LINK: INCHIKEY QVOYVIYKAJXFFC-SBXSNHJVSA-N
CH$LINK: PUBCHEM CID:134762404

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$FOCUSED_ION: PRECURSOR_M/Z 899.5291178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0000000090-5d055e255bf92a087aec
PK$NUM_PEAK: 282
PK$PEAK: m/z int. rel.int.
  78.96055 5 7
  78.9618 5 7
  78.96431 5 7
  96.9756 5 7
  135.1147 5 7
  152.9838 5 7
  152.9926 10 13
  152.9943 8 11
  152.996 5 7
  153.0013 5 7
  179.0992 5 7
  179.1011 10 13
  179.103 15 20
  179.1049 5 7
  179.1068 18 24
  179.1087 10 13
  179.1105 20 27
  179.1181 8 11
  179.12 5 7
  208.1073 8 11
  208.1134 10 13
  222.9889 5 7
  222.9931 5 7
  222.9952 10 13
  222.9973 10 13
  222.9994 8 11
  223.0015 8 11
  223.0058 8 11
  223.0079 5 7
  223.01 5 7
  223.0142 5 7
  240.9948 5 7
  240.997 15 20
  240.9992 25 34
  241.0014 28 38
  241.0036 20 27
  241.0058 20 27
  241.008 48 65
  241.0101 66 89
  241.0123 69 93
  241.0145 59 80
  241.0167 43 58
  241.0189 28 38
  241.0211 25 34
  241.0233 20 27
  241.0255 8 11
  241.0277 8 11
  241.0299 5 7
  241.0321 10 13
  255.1924 5 7
  255.2014 5 7
  255.2036 8 11
  255.2059 8 11
  255.2081 5 7
  255.2104 8 11
  255.2149 18 24
  259.0181 5 7
  259.0226 5 7
  259.0249 8 11
  259.0272 5 7
  259.0362 5 7
  273.2231 5 7
  283.2465 5 7
  283.2488 13 18
  283.2512 5 7
  283.2536 25 34
  283.256 54 73
  283.2583 43 58
  283.2607 31 42
  283.2631 51 69
  283.2655 46 62
  283.2679 41 55
  283.2702 38 51
  283.2726 41 55
  283.275 25 34
  283.2773 13 18
  283.2797 15 20
  283.2821 10 13
  283.2845 5 7
  297.0215 5 7
  297.0361 8 11
  297.0409 8 11
  297.0434 5 7
  299.1896 5 7
  299.1921 5 7
  299.1945 5 7
  299.197 10 13
  299.2043 5 7
  299.2067 8 11
  299.2116 5 7
  299.2165 8 11
  315.0406 5 7
  315.0457 10 13
  315.0482 13 18
  315.0557 5 7
  315.0607 5 7
  317.1855 5 7
  317.1931 5 7
  317.1956 8 11
  317.1981 23 31
  317.2006 18 24
  317.2031 38 51
  317.2056 41 55
  317.2081 61 82
  317.2107 31 42
  317.2132 59 80
  317.2157 54 73
  317.2182 56 75
  317.2207 54 73
  317.2232 31 42
  317.2257 23 31
  317.2282 10 13
  317.2307 13 18
  317.2358 8 11
  419.2379 18 24
  419.2408 8 11
  419.2437 13 18
  419.2466 13 18
  419.2495 18 24
  419.2524 10 13
  419.2553 15 20
  419.2582 20 27
  419.261 15 20
  419.2639 13 18
  419.2668 15 20
  419.2697 18 24
  419.2755 5 7
  419.2784 5 7
  419.2842 5 7
  419.287 8 11
  437.2614 5 7
  453.1857 8 11
  453.1917 5 7
  453.1947 5 7
  453.1977 13 18
  453.2007 5 7
  453.2067 8 11
  453.2127 5 7
  453.2188 5 7
  453.2217 8 11
  578.5307 5 7
  581.2659 5 7
  581.2727 8 11
  581.2761 5 7
  581.2829 5 7
  581.2863 8 11
  581.2897 5 7
  581.2931 8 11
  581.2965 8 11
  581.2999 15 20
  581.3033 18 24
  581.3067 8 11
  581.3101 10 13
  581.3135 13 18
  581.3169 36 49
  581.3203 15 20
  581.3237 18 24
  581.3271 10 13
  581.3305 10 13
  581.3339 5 7
  581.3373 8 11
  581.3408 10 13
  581.3441 5 7
  581.3475 5 7
  581.351 8 11
  581.3748 5 7
  599.2796 5 7
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  599.3004 10 13
  599.3038 8 11
  599.3073 10 13
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  599.3141 5 7
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  599.321 5 7
  599.3245 20 27
  599.3279 20 27
  599.3314 5 7
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  599.3383 10 13
  599.3487 8 11
  615.2421 8 11
  615.2526 10 13
  615.2562 8 11
  615.2596 5 7
  615.2631 10 13
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  615.2701 13 18
  615.2736 8 11
  615.2772 5 7
  707.3999 5 7
  708.3534 5 7
  737.4645 5 7
  747.3949 5 7
  761.4238 5 7
  761.4316 5 7
  762.4286 5 7
  896.682 8 11
  896.6863 8 11
  896.7032 5 7
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  896.72 8 11
  896.7243 5 7
  896.7327 8 11
  899.4093 5 7
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  899.4347 8 11
  899.4389 5 7
  899.4431 5 7
  899.4516 13 18
  899.4558 20 27
  899.4601 23 31
  899.4643 86 116
  899.4685 70 94
  899.4728 85 115
  899.477 70 94
  899.4812 114 154
  899.4855 99 133
  899.4897 159 214
  899.4939 258 348
  899.4982 273 368
  899.5024 379 511
  899.5066 451 608
  899.5109 504 679
  899.5151 514 693
  899.5193 572 771
  899.5236 610 822
  899.5278 635 856
  899.532 654 882
  899.5363 722 973
  899.5405 660 890
  899.5447 741 999
  899.549 574 774
  899.5532 554 747
  899.5574 488 658
  899.5616 464 626
  899.5659 366 493
  899.5701 361 487
  899.5743 285 384
  899.5786 180 243
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  899.6124 19 26
  899.6166 15 20
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  899.6251 9 12
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  900.514 10 13
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  900.5225 20 27
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  900.5394 10 13
  900.5437 31 42
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  900.5564 5 7
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  900.5649 15 20
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  900.5733 10 13
  900.5776 5 7
  900.5818 13 18
  904.2694 5 7
//