ACCESSION: MSBNK-RIKEN_IMS-LQA00024
RECORD_TITLE: PC(14:0/9-HODE); 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$NAME: PC(14:0/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₀H₇₆NO₉P
CH$EXACT_MASS: 745.525767
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C40H76NO9P/c1-6-8-10-12-14-15-16-17-19-23-27-31-39(43)47-35-38(36-49-51(45,46)48-34-33-41(3,4)5)50-40(44)32-28-24-20-22-26-30-37(42)29-25-21-18-13-11-9-7-2/h18,21,25,29,37-38,42H,6-17,19-20,22-24,26-28,30-36H2,1-5H3/b21-18-,29-25+
CH$LINK: INCHIKEY APERCAXCCHOJSO-RSQAHCHISA-N
CH$LINK: PUBCHEM CID:134718980

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$FOCUSED_ION: PRECURSOR_M/Z 804.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0070000900-1685e31e6c72964ff0f2
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
  168.0397 20 21
  168.0416 20 21
  168.0434 31 33
  168.047 20 21
  171.0971 41 43
  171.1008 92 97
  171.1026 82 86
  171.1063 31 33
  171.1082 31 33
  171.11 20 21
  175.6506 21 22
  224.0589 41 43
  224.0652 20 21
  224.0673 20 21
  224.0694 21 22
  224.0716 41 43
  226.4922 21 22
  226.5028 21 22
  227.1744 21 22
  227.1871 62 65
  227.1893 93 98
  227.1914 74 78
  227.1935 241 254
  227.1956 284 299
  227.1978 377 397
  227.1999 430 453
  227.202 439 462
  227.2041 420 442
  227.2063 377 397
  227.2084 178 187
  227.2105 158 166
  227.2126 53 56
  227.2148 94 99
  227.2169 21 22
  227.219 31 33
  227.2211 31 33
  227.2254 11 12
  230.5577 11 12
  255.234 20 21
  277.2015 31 33
  277.2039 51 54
  277.2062 61 64
  277.2086 82 86
  277.2109 82 86
  277.2132 61 64
  277.2156 112 118
  277.2179 122 128
  277.2203 163 172
  277.2226 112 118
  277.225 71 75
  277.2273 82 86
  277.2297 51 54
  277.2344 31 33
  277.2367 20 21
  283.2766 21 22
  294.3061 21 22
  294.3133 20 21
  294.3181 21 22
  294.3206 21 22
  294.3351 21 22
  295.2024 11 12
  295.2048 21 22
  295.2072 42 44
  295.2096 95 100
  295.2121 85 89
  295.2145 262 276
  295.2169 350 368
  295.2193 299 315
  295.2218 449 473
  295.2242 531 559
  295.2266 627 660
  295.229 575 605
  295.2314 371 391
  295.2339 500 526
  295.2363 276 291
  295.2387 275 289
  295.2411 160 168
  295.2436 106 112
  295.246 128 135
  295.2484 32 34
  295.2509 53 56
  295.2533 31 33
  295.2557 11 12
  295.2581 11 12
  295.263 34 36
  337.2367 20 21
  431.2212 20 21
  434.2591 20 21
  434.2679 20 21
  434.2708 20 21
  434.2738 20 21
  452.2574 31 33
  452.2724 51 54
  452.2754 92 97
  452.2814 71 75
  452.2844 20 21
  452.2874 51 54
  452.2904 31 33
  452.2934 20 21
  452.2964 20 21
  502.2977 20 21
  502.3008 41 43
  502.3072 20 21
  520.3011 31 33
  520.3075 20 21
  520.314 51 54
  520.3172 20 21
  520.3301 20 21
  659.415 20 21
  659.4222 31 33
  659.4368 20 21
  717.5389 20 21
  728.2979 22 23
  729.4712 21 22
  730.4319 21 22
  730.4357 41 43
  730.4434 83 87
  730.4548 55 58
  730.4586 131 138
  730.4624 130 137
  730.4662 132 139
  730.47 223 235
  730.4738 197 207
  730.4777 302 318
  730.4814 460 484
  730.4853 530 558
  730.4891 652 686
  730.4929 734 773
  730.4967 530 558
  730.5005 894 941
  730.5043 870 916
  730.5082 949 999
  730.512 805 847
  730.5158 654 688
  730.5196 697 734
  730.5234 791 833
  730.5272 709 746
  730.5311 449 473
  730.5349 412 434
  730.5387 292 307
  730.5425 282 297
  730.5463 113 119
  730.5501 133 140
  730.5539 68 72
  730.5577 23 24
  730.5615 79 83
  730.5654 55 58
  730.5692 22 23
  730.573 22 23
  730.5768 20 21
  730.5806 11 12
  731.4886 22 23
  736.0599 11 12
  745.4685 20 21
  804.5074 20 21
  804.5154 31 33
  804.5195 20 21
  804.5235 31 33
  804.5275 20 21
  804.5315 31 33
  804.5355 31 33
  804.5395 51 54
  804.5435 51 54
  804.5475 41 43
  804.5515 41 43
  804.5555 82 86
  804.5595 31 33
  804.5635 31 33
  804.5675 71 75
  804.5715 20 21
  804.5795 41 43
  804.5955 20 21
//