ACCESSION: MSBNK-RIKEN_IMS-LQA00319
RECORD_TITLE: PI(16:0/8,9-EET); 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$NAME: PI(16:0/8,9-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₉O₁₄P
CH$EXACT_MASS: 874.520747
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C45H79O14P/c1-3-5-7-9-11-13-14-15-16-18-20-22-27-31-38(46)55-33-35(34-56-60(53,54)59-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)32-28-24-23-26-30-37-36(58-37)29-25-21-19-17-12-10-8-6-4-2/h12,17,21,23,25-26,35-37,40-45,48-52H,3-11,13-16,18-20,22,24,27-34H2,1-2H3,(H,53,54)/b17-12-,25-21-,26-23-
CH$LINK: INCHIKEY IKWWKFIVVIGUDL-FXEOECEESA-N
CH$LINK: PUBCHEM CID:134738385

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$FOCUSED_ION: PRECURSOR_M/Z 873.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0010000090-a89db8dc34bea7945b37
PK$NUM_PEAK: 223
PK$PEAK: m/z int. rel.int.
  78.96509 10 13
  96.9724 10 13
  127.0781 10 13
  127.0829 10 13
  152.9889 10 13
  152.9906 25 34
  152.9941 10 13
  152.9958 10 13
  153.0011 10 13
  153.0046 15 20
  155.0727 10 13
  163.1469 10 13
  167.0666 15 20
  167.0721 10 13
  179.1426 10 13
  222.9869 10 13
  222.989 15 20
  222.9933 20 27
  223.0038 15 20
  223.0059 10 13
  223.008 15 20
  223.0101 10 13
  240.9929 10 13
  240.9951 20 27
  240.9972 10 13
  240.9994 15 20
  241.0016 20 27
  241.0038 46 62
  241.006 56 75
  241.0082 92 124
  241.0104 71 96
  241.0126 92 124
  241.0148 61 82
  241.017 56 75
  241.0191 20 27
  241.0213 36 49
  241.0257 15 20
  241.0279 10 13
  253.2085 10 13
  253.213 10 13
  253.2242 10 13
  255.2175 10 13
  255.2197 31 42
  255.222 25 34
  255.2242 31 42
  255.2265 87 117
  255.2287 71 96
  255.231 82 111
  255.2332 102 138
  255.2355 66 89
  255.2377 76 102
  255.24 51 69
  255.2423 51 69
  255.2445 20 27
  255.2468 25 34
  255.2558 15 20
  256.2373 10 13
  257.223 10 13
  257.2321 10 13
  257.2366 10 13
  259.0139 10 13
  259.0161 10 13
  259.0252 10 13
  259.0298 10 13
  281.2581 15 20
  297.0293 10 13
  297.0318 15 20
  297.0512 10 13
  297.0561 10 13
  301.2046 10 13
  301.212 10 13
  301.2144 20 27
  301.2193 20 27
  301.2242 15 20
  315.0438 10 13
  319.2022 10 13
  319.2073 10 13
  319.2123 20 27
  319.2148 15 20
  319.2174 25 34
  319.2199 25 34
  319.2224 51 69
  319.2249 61 82
  319.2274 41 55
  319.23 41 55
  319.2325 25 34
  319.235 31 42
  319.2375 20 27
  319.2401 20 27
  319.2426 20 27
  319.2451 15 20
  391.1984 10 13
  391.2096 15 20
  391.2124 25 34
  391.2151 31 42
  391.2179 20 27
  391.2207 25 34
  391.2235 36 49
  391.2263 46 62
  391.2291 15 20
  391.2319 46 62
  391.2347 41 55
  391.2375 31 42
  391.2403 20 27
  391.2431 10 13
  391.2514 10 13
  391.2682 10 13
  409.2173 10 13
  455.2261 15 20
  455.2441 10 13
  553.247 10 13
  553.2536 25 34
  553.257 15 20
  553.2603 20 27
  553.2636 20 27
  553.2669 46 62
  553.2702 10 13
  553.2736 31 42
  553.2769 46 62
  553.2802 56 75
  553.2835 61 82
  553.2868 41 55
  553.2902 51 69
  553.2935 15 20
  553.2968 10 13
  553.3001 25 34
  553.3034 20 27
  553.3067 15 20
  553.3134 10 13
  571.2596 10 13
  571.2663 15 20
  571.2697 15 20
  571.2731 15 20
  571.2764 10 13
  571.2866 25 34
  571.2899 10 13
  571.2933 10 13
  571.2967 15 20
  571.3068 10 13
  617.2379 10 13
  617.2589 10 13
  617.2729 20 27
  617.2765 10 13
  617.2835 10 13
  617.301 10 13
  791.4839 10 13
  791.4918 10 13
  791.4998 10 13
  791.5117 20 27
  791.5196 20 27
  826.5741 10 13
  826.5903 10 13
  870.7366 10 13
  870.7574 10 13
  870.8241 10 13
  870.8324 10 13
  873.4158 10 13
  873.4242 10 13
  873.4283 36 49
  873.4326 26 35
  873.4367 15 20
  873.4409 26 35
  873.4451 36 49
  873.4492 52 70
  873.4534 37 50
  873.4575 42 57
  873.4617 76 102
  873.4659 103 139
  873.47 97 131
  873.4742 143 193
  873.4784 153 206
  873.4825 224 302
  873.4868 265 357
  873.4909 403 543
  873.4951 389 524
  873.4993 544 733
  873.5034 519 700
  873.5076 554 747
  873.5118 686 925
  873.5159 688 928
  873.5201 710 957
  873.5243 711 959
  873.5284 741 999
  873.5326 727 980
  873.5368 680 917
  873.541 613 826
  873.5451 527 710
  873.5493 516 696
  873.5535 416 561
  873.5576 403 543
  873.5618 320 431
  873.566 301 406
  873.5701 150 202
  873.5743 118 159
  873.5785 66 89
  873.5826 87 117
  873.5868 38 51
  873.591 61 82
  873.5952 46 62
  873.5994 29 39
  873.6035 23 31
  873.6077 10 13
  873.6119 26 35
  873.616 13 18
  873.6285 18 24
  873.9372 10 13
  874.4294 10 13
  874.4879 10 13
  874.492 10 13
  874.4962 15 20
  874.5004 20 27
  874.5045 15 20
  874.5129 15 20
  874.5171 31 42
  874.5212 20 27
  874.5254 10 13
  874.5296 15 20
  874.5421 15 20
  874.5463 10 13
  874.5504 15 20
  874.5546 15 20
  874.5588 10 13
  874.5922 10 13
//