ACCESSION: MSBNK-RIKEN_IMS-LQA00370
RECORD_TITLE: PI(18:1/9-HODE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PI(18:1/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₈₁O₁₄P
CH$EXACT_MASS: 877.105
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C45H81O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-32-38(47)56-34-37(35-57-60(54,55)59-45-43(52)41(50)40(49)42(51)44(45)53)58-39(48)33-29-25-21-23-27-31-36(46)30-26-22-19-10-8-6-4-2/h14-15,19,22,26,30,36-37,40-46,49-53H,3-13,16-18,20-21,23-25,27-29,31-35H2,1-2H3,(H,54,55)/b15-14-,22-19-,30-26+
CH$LINK: INCHIKEY UYWSMPAQBGHDMY-LMWOETAFSA-N
CH$LINK: PUBCHEM CID:134772191

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$FOCUSED_ION: PRECURSOR_M/Z 875.5291178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0020000090-a1b9672e913b6d7d210d
PK$NUM_PEAK: 232
PK$PEAK: m/z int. rel.int.
  78.95889 31 12
  78.9639 20 8
  152.9935 41 16
  152.9953 31 12
  152.997 41 16
  152.9988 20 8
  171.1007 20 8
  171.1026 61 24
  171.1044 20 8
  171.1063 51 20
  171.11 41 16
  222.9957 41 16
  222.9978 41 16
  222.9999 71 28
  223.002 31 12
  223.0041 41 16
  223.0062 41 16
  240.9934 20 8
  240.9956 20 8
  240.9978 20 8
  241 122 48
  241.0022 82 32
  241.0044 61 24
  241.0066 133 52
  241.0087 275 108
  241.0109 306 120
  241.0131 214 84
  241.0153 173 68
  241.0175 112 44
  241.0197 102 40
  241.0219 31 12
  241.0241 31 12
  241.0307 20 8
  259.0215 20 8
  259.0237 20 8
  259.026 20 8
  259.0283 20 8
  259.0305 31 12
  259.0328 20 8
  277.2062 61 24
  277.2086 61 24
  277.2109 41 16
  277.2133 41 16
  277.2156 51 20
  277.218 112 44
  277.2203 31 12
  277.2227 41 16
  277.225 71 28
  277.2274 31 12
  278.2267 20 8
  280.4127 21 8
  281.2238 21 8
  281.2261 21 8
  281.2285 51 20
  281.2332 51 20
  281.2356 92 36
  281.2379 103 40
  281.2403 205 80
  281.2427 123 48
  281.245 288 113
  281.2474 307 121
  281.2498 184 72
  281.2521 287 113
  281.2545 174 68
  281.2569 112 44
  281.2592 72 28
  281.2616 92 36
  281.264 41 16
  281.2663 31 12
  283.2552 20 8
  283.2647 31 12
  283.2671 20 8
  293.2106 20 8
  294.2165 21 8
  295.2 21 8
  295.2024 20 8
  295.2048 41 16
  295.2097 61 24
  295.2121 102 40
  295.2145 72 28
  295.2169 124 49
  295.2194 144 57
  295.2218 257 101
  295.2242 154 60
  295.2266 215 84
  295.2291 226 89
  295.2315 205 80
  295.2339 215 84
  295.2363 103 40
  295.2387 71 28
  295.2412 82 32
  295.2436 61 24
  295.246 31 12
  297.0258 20 8
  297.0307 41 16
  297.038 31 12
  297.0404 20 8
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  297.0501 20 8
  297.0526 20 8
  297.055 20 8
  417.2141 20 8
  417.2198 31 12
  417.2227 20 8
  417.2256 41 16
  417.2285 41 16
  417.2342 92 36
  417.2371 102 40
  417.24 112 44
  417.2429 71 28
  417.2458 61 24
  417.2486 82 32
  417.2515 41 16
  417.2544 51 20
  417.2573 20 8
  417.2602 41 16
  417.2631 31 12
  417.2746 20 8
  431.192 20 8
  431.2066 20 8
  431.2095 31 12
  431.2125 20 8
  431.2183 41 16
  431.2242 51 20
  431.2271 71 28
  431.23 41 16
  431.233 41 16
  431.2388 20 8
  435.2506 20 8
  579.2657 31 12
  579.2692 61 24
  579.2726 20 8
  579.2759 31 12
  579.2794 71 28
  579.2828 61 24
  579.2861 61 24
  579.2896 71 28
  579.293 122 48
  579.2963 82 32
  579.2997 61 24
  579.3031 51 20
  579.3065 61 24
  579.3099 31 12
  579.3167 61 24
  579.3201 31 12
  579.3235 20 8
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  593.2454 20 8
  593.2523 51 20
  593.2557 31 12
  593.2592 41 16
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  593.2764 41 16
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  593.2866 31 12
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  597.2766 20 8
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  611.2857 20 8
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  713.5045 20 8
  872.7687 20 8
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  875.4678 11 4
  875.472 11 4
  875.4761 11 4
  875.4803 235 92
  875.4845 199 78
  875.4886 304 119
  875.4929 382 150
  875.497 548 215
  875.5012 816 320
  875.5054 810 318
  875.5095 1253 492
  875.5137 1417 556
  875.5179 1774 696
  875.522 1986 780
  875.5262 1638 643
  875.5304 1930 758
  875.5346 2159 847
  875.5388 2067 811
  875.5429 2545 999
  875.5471 2260 887
  875.5513 2021 793
  875.5554 1754 689
  875.5596 1473 578
  875.5638 1140 447
  875.568 1044 410
  875.5721 879 345
  875.5764 546 214
  875.5805 373 146
  875.5847 371 146
  875.5889 352 138
  875.593 145 57
  875.5972 96 38
  875.6014 104 41
  875.6055 66 26
  875.6097 65 26
  875.6139 77 30
  875.6181 23 9
  875.6223 13 5
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  875.7851 14 5
  876.5076 20 8
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  876.5327 41 16
  876.5369 13 5
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  876.562 20 8
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  884.4962 20 8
//