ACCESSION: MSBNK-RIKEN_IMS-LQA00315
RECORD_TITLE: PI(16:0/16,17-EpDPE); 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$NAME: PI(16:0/16,17-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₇H₇₉O₁₄P
CH$EXACT_MASS: 898.520747
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C47H79O14P/c1-3-5-7-8-9-10-11-12-16-19-22-25-29-33-40(48)57-35-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)34-30-26-23-20-17-14-13-15-18-21-24-28-32-39-38(60-39)31-27-6-4-2/h6,14-15,17-18,23-24,26-28,37-39,42-47,50-54H,3-5,7-13,16,19-22,25,29-36H2,1-2H3,(H,55,56)/b17-14-,18-15-,26-23-,27-6-,28-24-
CH$LINK: INCHIKEY YWINRZWIJRZTLR-GZZYVGRFSA-N
CH$LINK: PUBCHEM CID:134782870

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$FOCUSED_ION: PRECURSOR_M/Z 897.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0010000090-789b4efa70cac7a5ac17
PK$NUM_PEAK: 347
PK$PEAK: m/z int. rel.int.
  78.95446 5 6
  78.95822 8 9
  78.95947 5 6
  78.96449 8 9
  96.97582 5 6
  152.9859 5 6
  152.9894 13 14
  152.9929 10 11
  152.9981 8 9
  153.0034 5 6
  153.0051 5 6
  189.1599 5 6
  189.1638 5 6
  201.1566 5 6
  201.1606 5 6
  201.1626 8 9
  201.1647 8 9
  201.1687 10 11
  201.1727 5 6
  215.1458 5 6
  222.9894 8 9
  222.9936 15 17
  222.9957 15 17
  222.9978 20 22
  222.9999 13 14
  223.002 28 31
  223.0041 20 22
  223.0062 10 11
  223.0083 8 9
  223.0105 5 6
  223.0168 5 6
  229.1564 5 6
  229.1607 5 6
  233.1443 8 9
  233.1486 10 11
  233.1507 10 11
  233.1529 15 17
  233.155 8 9
  233.1572 5 6
  233.1594 10 11
  233.1615 8 9
  233.1637 5 6
  233.1658 5 6
  233.168 5 6
  240.9844 5 6
  240.991 8 9
  240.9953 8 9
  240.9975 15 17
  240.9997 20 22
  241.0019 41 46
  241.0041 64 71
  241.0063 69 77
  241.0085 69 77
  241.0107 61 68
  241.0129 69 77
  241.0151 76 84
  241.0172 51 57
  241.0194 51 57
  241.0216 15 17
  241.0238 20 22
  241.026 13 14
  241.0304 8 9
  242.015 5 6
  245.1463 5 6
  245.153 5 6
  245.1574 8 9
  245.1596 5 6
  245.1618 5 6
  246.168 5 6
  255.2109 5 6
  255.2155 10 11
  255.2177 20 22
  255.22 38 42
  255.2222 56 62
  255.2245 51 57
  255.2267 61 68
  255.229 64 71
  255.2312 66 73
  255.2335 89 99
  255.2357 69 77
  255.238 61 68
  255.2402 64 71
  255.2425 41 46
  255.2448 36 40
  255.247 20 22
  255.2493 13 14
  255.2515 10 11
  255.2538 8 9
  255.2605 5 6
  259.0096 5 6
  259.0164 8 9
  261.1394 5 6
  261.1439 5 6
  274.1458 5 6
  274.1481 18 20
  274.1551 10 11
  281.218 5 6
  281.2204 5 6
  281.2227 5 6
  281.2251 8 9
  281.2275 13 14
  281.2299 5 6
  281.2322 18 20
  281.2346 10 11
  281.237 5 6
  281.2393 5 6
  281.2417 13 14
  281.244 5 6
  281.2464 5 6
  281.2535 5 6
  281.2559 5 6
  281.2606 5 6
  297.0172 5 6
  297.0245 8 9
  297.0294 15 17
  297.0318 5 6
  297.0343 10 11
  297.0367 20 22
  297.0392 13 14
  297.044 10 11
  297.0489 8 9
  297.0634 5 6
  299.2367 5 6
  299.244 8 9
  315.0388 8 9
  315.0413 5 6
  315.0438 5 6
  315.0463 5 6
  315.0488 8 9
  315.0513 5 6
  315.0538 10 11
  315.0563 5 6
  315.0639 5 6
  325.1996 5 6
  325.2047 8 9
  325.2148 15 17
  325.2199 8 9
  325.2224 5 6
  325.225 5 6
  343.2048 8 9
  343.2075 10 11
  343.2127 23 26
  343.2153 18 20
  343.2179 28 31
  343.2205 25 28
  343.2231 20 22
  343.2257 28 31
  343.2284 23 26
  343.231 25 28
  343.2336 18 20
  343.2362 13 14
  343.2388 18 20
  343.2415 20 22
  343.244 8 9
  391.1981 18 20
  391.2009 8 9
  391.2037 8 9
  391.2065 15 17
  391.2093 15 17
  391.212 23 26
  391.2148 36 40
  391.2176 43 48
  391.2204 28 31
  391.2232 51 57
  391.226 23 26
  391.2288 51 57
  391.2316 51 57
  391.2344 18 20
  391.2372 33 37
  391.24 28 31
  391.2427 10 11
  391.2455 15 17
  391.2483 5 6
  409.2112 5 6
  409.2368 5 6
  409.2397 5 6
  409.2426 5 6
  417.2363 5 6
  479.195 5 6
  479.1981 5 6
  479.2074 8 9
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  479.2136 5 6
  479.2228 8 9
  479.2259 8 9
  479.229 10 11
  479.2321 5 6
  479.2352 5 6
  479.2444 5 6
  497.2422 5 6
  523.9804 5 6
  551.5281 5 6
  553.2359 5 6
  553.2426 5 6
  553.2459 13 14
  553.2492 10 11
  553.2525 23 26
  553.2559 25 28
  553.2592 33 37
  553.2625 36 40
  553.2658 46 51
  553.2691 25 28
  553.2725 46 51
  553.2758 23 26
  553.2791 31 34
  553.2824 41 46
  553.2857 48 53
  553.289 23 26
  553.2924 56 62
  553.2957 18 20
  553.299 28 31
  553.3023 15 17
  553.3056 15 17
  553.309 8 9
  553.3123 5 6
  553.3156 8 9
  553.3256 5 6
  571.2618 13 14
  571.2651 8 9
  571.2685 8 9
  571.2719 10 11
  571.2753 18 20
  571.2786 10 11
  571.282 13 14
  571.2853 15 17
  571.2888 13 14
  571.2921 13 14
  571.2955 31 34
  571.2988 8 9
  571.3022 23 26
  571.3056 5 6
  571.309 8 9
  571.3123 10 11
  571.3224 5 6
  571.3258 8 9
  641.2429 5 6
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  641.2643 13 14
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  641.2715 18 20
  641.275 13 14
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  641.3 5 6
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  897.4362 25 28
  897.4404 47 52
  897.4446 89 99
  897.4489 38 42
  897.4531 46 51
  897.4573 51 57
  897.4615 93 103
  897.4658 62 69
  897.47 185 205
  897.4742 195 216
  897.4785 263 292
  897.4827 354 393
  897.4869 444 493
  897.4911 476 528
  897.4954 615 683
  897.4996 681 756
  897.5038 776 861
  897.5081 766 850
  897.5123 824 915
  897.5165 793 880
  897.5208 900 999
  897.525 879 976
  897.5292 841 934
  897.5334 782 868
  897.5377 768 852
  897.5419 731 811
  897.5461 628 697
  897.5504 517 574
  897.5546 415 461
  897.5588 382 424
  897.563 295 327
  897.5673 290 322
  897.5715 186 206
  897.5757 147 163
  897.5799 93 103
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  897.5968 37 41
  897.6011 17 19
  897.6053 21 23
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//