ACCESSION: MSBNK-RIKEN_IMS-LQA00383
RECORD_TITLE: PS(18:0/8,9-EpETE); 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$NAME: PS(18:0/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₁₁P
CH$EXACT_MASS: 826.064
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO11P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-42(46)52-35-38(36-53-57(50,51)54-37-39(45)44(48)49)55-43(47)34-30-26-25-28-32-41-40(56-41)31-27-23-21-19-12-10-8-6-4-2/h6,8,12,19,23,25,27-28,38-41H,3-5,7,9-11,13-18,20-22,24,26,29-37,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,19-12-,27-23-,28-25-
CH$LINK: INCHIKEY UZHYNONRHGKHKK-CEXVDVJOSA-N
CH$LINK: PUBCHEM CID:134772236

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$FOCUSED_ION: PRECURSOR_M/Z 824.5083228
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00dr-0140500790-2bb450f9aec9d398cf2e
PK$NUM_PEAK: 326
PK$PEAK: m/z int. rel.int.
  78.9519 12 10
  78.95439 36 31
  78.95564 36 31
  78.95688 60 52
  78.95813 113 98
  78.95937 73 63
  78.96062 36 31
  78.96187 12 10
  78.9656 12 10
  78.97184 12 10
  96.95765 12 10
  96.9618 12 10
  96.96594 12 10
  96.97008 12 10
  105.6528 12 10
  105.6543 12 10
  127.0696 12 10
  127.0712 12 10
  127.0759 12 10
  127.0775 12 10
  134.9769 12 10
  134.9785 12 10
  134.9834 12 10
  134.9883 12 10
  149.1277 12 10
  149.1328 12 10
  152.5226 12 10
  152.5278 12 10
  152.9802 12 10
  152.9819 36 31
  152.9837 24 21
  152.9854 36 31
  152.9871 92 80
  152.9889 141 122
  152.9906 135 117
  152.9923 114 99
  152.9941 178 155
  152.9958 207 180
  152.9975 205 178
  152.9993 130 113
  153.001 103 89
  153.0027 12 10
  153.0062 12 10
  153.0079 24 21
  155.0445 12 10
  155.055 12 10
  155.0602 12 10
  155.0689 24 21
  155.0707 12 10
  155.0724 12 10
  167.062 12 10
  167.0638 12 10
  167.0657 24 21
  167.0693 24 21
  167.0711 12 10
  170.7256 12 10
  170.7311 12 10
  171.0061 12 10
  171.0116 12 10
  174.2752 12 10
  174.2771 12 10
  177.1196 12 10
  177.1289 12 10
  189.132 24 21
  190.1421 12 10
  190.144 12 10
  233.0483 12 10
  233.0505 12 10
  255.1973 24 21
  255.2018 24 21
  255.2085 36 31
  255.2108 36 31
  255.2264 12 10
  261.4413 12 10
  261.4572 12 10
  279.2298 12 10
  279.2368 12 10
  280.2361 12 10
  280.2431 12 10
  282.372 12 10
  282.3909 12 10
  283.2376 12 10
  283.2423 12 10
  283.2447 63 55
  283.247 74 64
  283.2494 163 142
  283.2518 205 178
  283.2541 233 202
  283.2565 486 422
  283.2589 696 605
  283.2612 486 422
  283.2636 689 599
  283.2659 402 349
  283.2683 265 230
  283.2707 249 216
  283.273 126 109
  283.2754 135 117
  283.2777 83 72
  283.2801 47 41
  283.2825 65 56
  283.2848 12 10
  283.3368 12 10
  283.3438 12 10
  287.2384 12 10
  287.2597 12 10
  290.4491 12 10
  290.4897 12 10
  290.8389 12 10
  290.8819 12 10
  299.1857 12 10
  299.1954 12 10
  299.1978 12 10
  299.2027 24 21
  299.2076 12 10
  307.4883 12 10
  307.4908 12 10
  316.6229 12 10
  316.6353 12 10
  316.6753 12 10
  317.1846 12 10
  317.1896 12 10
  317.1946 12 10
  317.1971 36 31
  317.1996 84 73
  317.2021 60 52
  317.2046 69 60
  317.2071 85 74
  317.2096 86 75
  317.2121 99 86
  317.2146 87 76
  317.2171 69 60
  317.2196 60 52
  317.2221 36 31
  317.2246 12 10
  317.2271 12 10
  317.2296 12 10
  407.5925 12 10
  407.6038 12 10
  409.2251 12 10
  409.2421 12 10
  409.2534 12 10
  417.5517 12 10
  417.5603 12 10
  419.2156 12 10
  419.2213 12 10
  419.2271 24 21
  419.2299 59 51
  419.2328 59 51
  419.2357 81 70
  419.2385 132 115
  419.2414 89 77
  419.2443 283 246
  419.2472 236 205
  419.25 408 354
  419.2529 420 365
  419.2558 400 347
  419.2586 316 275
  419.2615 402 349
  419.2644 249 216
  419.2673 118 103
  419.2701 80 69
  419.273 150 130
  419.2759 36 31
  419.2787 24 21
  419.2816 12 10
  419.2845 24 21
  419.2931 12 10
  419.7211 12 10
  419.7297 12 10
  421.208 12 10
  421.2425 12 10
  421.7954 12 10
  421.7982 12 10
  427.1671 12 10
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  429.5271 12 10
  429.53 12 10
  437.2351 12 10
  437.241 36 31
  437.2439 12 10
  437.2469 70 61
  437.2498 77 67
  437.2527 60 52
  437.2556 130 113
  437.2586 138 120
  437.2615 175 152
  437.2644 172 149
  437.2674 115 100
  437.2703 85 74
  437.2733 90 78
  437.2762 60 52
  437.2791 60 52
  437.282 48 42
  437.285 48 42
  437.2879 48 42
  437.2909 24 21
  437.3026 12 10
  453.1703 24 21
  453.1733 12 10
  453.1793 12 10
  453.1852 12 10
  453.1882 12 10
  453.1912 36 31
  453.1942 24 21
  453.1972 73 63
  453.2002 68 59
  453.2032 73 63
  453.2061 106 92
  453.2091 73 63
  453.2121 48 42
  453.2151 63 55
  453.2211 24 21
  453.2241 24 21
  453.2271 12 10
  453.23 12 10
  464.2725 12 10
  464.2816 12 10
  466.0179 12 10
  466.03 12 10
  471.1883 12 10
  471.1913 12 10
  471.1944 12 10
  471.2005 12 10
  471.2035 12 10
  471.2065 24 21
  471.2096 12 10
  471.2126 12 10
  471.2157 12 10
  471.2248 12 10
  475.4418 24 21
  478.6 12 10
  478.603 12 10
  493.815 36 31
  493.8212 12 10
  540.2234 12 10
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  552.2499 12 10
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  605.467 12 10
  605.4739 12 10
  735.1474 12 10
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  737.4232 35 30
  737.427 23 20
  737.4308 12 10
  737.4346 67 58
  737.4384 102 89
  737.4423 67 58
  737.446 156 136
  737.4499 146 127
  737.4537 338 294
  737.4575 261 227
  737.4613 558 485
  737.4651 628 546
  737.4689 814 707
  737.4727 848 737
  737.4765 855 743
  737.4803 727 632
  737.4841 673 585
  737.488 439 381
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  737.4955 271 235
  737.4994 247 215
  737.5032 161 140
  737.507 84 73
  737.5108 117 102
  737.5146 59 51
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  737.5222 23 20
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  737.5298 12 10
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  750.4678 12 10
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  824.4588 58 50
  824.4628 47 41
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  824.4749 147 128
  824.4789 182 158
  824.483 340 295
  824.487 309 268
  824.491 656 570
  824.4951 649 564
  824.4991 1003 871
  824.5031 896 778
  824.5071 1150 999
  824.5112 941 817
  824.5152 1013 880
  824.5192 712 619
  824.5233 611 531
  824.5273 362 314
  824.5313 344 299
  824.5353 188 163
  824.5394 190 165
  824.5434 108 94
  824.5474 66 57
  824.5515 58 50
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  824.5595 12 10
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  825.5062 12 10
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  828.9027 24 21
  828.9431 12 10
  836.187 12 10
  836.2194 12 10
//