ACCESSION: MSBNK-RIKEN_IMS-LQA00054
RECORD_TITLE: PC(16:0e/12-HETE); 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$NAME: PC(16:0e/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₂NO₈P
CH$EXACT_MASS: 783.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-15-16-17-18-19-22-25-29-33-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-32-28-24-21-20-23-27-31-35-42(46)34-30-26-13-11-9-7-2/h21,23-24,26-27,30-31,35,42-43,46H,6-20,22,25,28-29,32-34,36-41H2,1-5H3/b24-21-,27-23-,30-26-,35-31+
CH$LINK: INCHIKEY OIDUEBIOAGZENB-UWXYQJBSSA-N
CH$LINK: PUBCHEM CID:134755225

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$FOCUSED_ION: PRECURSOR_M/Z 842.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0002100900-f114ccceeaa33b3414d1
PK$NUM_PEAK: 312
PK$PEAK: m/z int. rel.int.
  78.9615 31 17
  107.0841 20 11
  107.0856 20 11
  107.0899 20 11
  135.116 20 11
  135.121 20 11
  135.1259 20 11
  163.1018 20 11
  163.109 20 11
  163.1126 20 11
  163.118 20 11
  168.04 20 11
  179.099 61 34
  179.1009 41 23
  179.1028 112 62
  179.1046 112 62
  179.1065 122 67
  179.1084 163 90
  179.1103 102 56
  179.1122 122 67
  179.1141 71 39
  179.116 20 11
  179.1235 20 11
  180.1201 20 11
  208.1009 31 17
  208.103 20 11
  208.105 20 11
  208.107 51 28
  208.1091 71 39
  208.1111 41 23
  208.1131 20 11
  208.1172 41 23
  257.2135 20 11
  257.2158 41 23
  257.218 51 28
  257.2203 51 28
  257.2226 71 39
  257.2248 82 45
  257.2271 61 34
  257.2293 71 39
  257.2316 71 39
  257.2339 31 17
  257.2361 41 23
  257.2452 20 11
  275.4619 20 11
  281.2433 20 11
  281.2481 20 11
  301.1893 20 11
  301.199 61 34
  301.2015 41 23
  301.2039 31 17
  301.2064 82 45
  301.2089 51 28
  301.2113 82 45
  301.2137 112 62
  301.2162 122 67
  301.2186 153 84
  301.2211 71 39
  301.2235 82 45
  301.226 51 28
  301.2285 71 39
  301.2309 51 28
  301.2333 31 17
  301.2358 20 11
  301.2382 31 17
  303.9553 21 12
  307.9212 21 12
  318.2292 42 23
  318.2367 21 12
  318.282 21 12
  319.199 31 17
  319.2015 21 12
  319.204 65 36
  319.2065 148 82
  319.209 52 29
  319.2116 129 71
  319.2141 267 147
  319.2166 483 266
  319.2191 516 284
  319.2216 594 327
  319.2242 711 392
  319.2267 615 339
  319.2292 611 337
  319.2318 518 286
  319.2343 483 266
  319.2368 537 296
  319.2393 312 172
  319.2418 237 131
  319.2444 141 78
  319.2469 108 60
  319.2494 65 36
  319.2519 42 23
  319.2544 21 12
  319.257 21 12
  319.2595 23 13
  319.2721 11 6
  319.2796 11 6
  319.32 11 6
  319.8648 11 6
  320.2283 11 6
  333.2451 31 17
  375.2278 20 11
  377.2256 20 11
  377.2339 20 11
  377.2366 20 11
  377.2421 41 23
  377.2448 41 23
  377.2476 51 28
  377.2503 20 11
  377.2531 41 23
  448.2941 31 17
  448.2971 20 11
  448.3001 20 11
  448.3031 41 23
  448.3091 51 28
  448.312 61 34
  448.315 51 28
  448.318 71 39
  448.321 41 23
  448.324 31 17
  448.327 41 23
  448.33 61 34
  448.333 61 34
  448.3359 20 11
  448.3389 20 11
  448.3479 41 23
  466.2761 20 11
  466.2974 20 11
  466.3035 31 17
  466.3065 61 34
  466.3096 51 28
  466.3126 82 45
  466.3157 133 73
  466.3187 153 84
  466.3217 163 90
  466.3248 133 73
  466.3279 173 95
  466.3309 143 79
  466.334 153 84
  466.337 143 79
  466.34 235 130
  466.3431 153 84
  466.3461 173 95
  466.3492 102 56
  466.3522 92 51
  466.3553 61 34
  466.3583 41 23
  466.3614 20 11
  466.3644 20 11
  466.3857 20 11
  476.2398 20 11
  492.3484 20 11
  575.386 20 11
  575.3996 20 11
  575.4063 20 11
  575.4097 20 11
  656.4086 20 11
  656.4376 20 11
  656.452 20 11
  656.4556 20 11
  657.4429 20 11
  657.4501 20 11
  671.438 20 11
  697.4498 20 11
  697.4573 20 11
  697.461 31 17
  697.4647 51 28
  697.4684 41 23
  697.4722 31 17
  697.4759 20 11
  697.4796 51 28
  697.4833 41 23
  697.4908 31 17
  697.4945 31 17
  697.4982 20 11
  697.502 51 28
  723.4815 20 11
  723.5156 20 11
  723.5195 20 11
  750.5698 20 11
  766.1274 31 17
  766.1664 31 17
  766.1743 20 11
  768.2455 21 12
  768.4802 64 35
  768.4919 44 24
  768.4958 55 30
  768.4998 129 71
  768.5037 104 57
  768.5076 115 63
  768.5115 235 130
  768.5154 430 237
  768.5193 613 338
  768.5233 334 184
  768.5272 558 308
  768.5311 718 396
  768.535 639 352
  768.5389 1156 637
  768.5428 1037 572
  768.5467 1163 641
  768.5507 1463 807
  768.5546 1812 999
  768.5585 1372 756
  768.5624 1598 881
  768.5663 1651 910
  768.5702 1716 946
  768.5741 1409 777
  768.578 1420 783
  768.5819 1092 602
  768.5858 871 480
  768.5897 610 336
  768.5937 652 359
  768.5976 333 184
  768.6015 296 163
  768.6054 304 168
  768.6093 226 125
  768.6132 175 96
  768.6171 138 76
  768.621 89 49
  768.6249 36 20
  768.6288 26 14
  768.6328 13 7
  768.6406 12 7
  768.6523 13 7
  769.1062 23 13
  769.5054 20 11
  769.5328 31 17
  769.5367 53 29
  769.5406 31 17
  769.5445 41 23
  769.5523 51 28
  769.5562 71 39
  769.5602 31 17
  769.5641 41 23
  769.568 41 23
  769.5719 31 17
  769.5758 31 17
  769.5797 41 23
  769.5836 31 17
  769.5876 41 23
  769.5954 20 11
  769.5993 20 11
  769.6032 31 17
  769.6071 20 11
  782.5272 20 11
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  782.5667 31 17
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  783.5419 20 11
  783.5537 20 11
  795.5308 20 11
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  795.5826 20 11
  795.5865 31 17
  795.5985 20 11
  795.6064 20 11
  842.4752 31 17
  842.4792 31 17
  842.4875 20 11
  842.4916 31 17
  842.4957 51 28
  842.4998 20 11
  842.5038 71 39
  842.512 41 23
  842.5161 31 17
  842.5202 31 17
  842.5243 102 56
  842.5284 51 28
  842.5325 71 39
  842.5366 133 73
  842.5407 41 23
  842.5448 61 34
  842.5489 41 23
  842.553 71 39
  842.5571 133 73
  842.5612 41 23
  842.5653 71 39
  842.5694 51 28
  842.5735 102 56
  842.5776 71 39
  842.5817 153 84
  842.5858 82 45
  842.5898 133 73
  842.5939 92 51
  842.598 51 28
  842.6021 92 51
  842.6062 143 79
  842.6104 143 79
  842.6144 61 34
  842.6185 41 23
  842.6226 51 28
  842.6267 92 51
  842.6308 82 45
  842.6349 31 17
  842.639 82 45
  842.6431 20 11
  842.6472 20 11
  843.5526 20 11
  843.5813 20 11
//