ACCESSION: MSBNK-RIKEN_IMS-LQA00030
RECORD_TITLE: PC(15:0/8-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$NAME: PC(15:0/8-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₈NO₉P
CH$EXACT_MASS: 783.541417
CH$SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H78NO9P/c1-6-8-10-12-14-16-18-19-21-23-25-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44(3,4)5)53-43(47)35-31-27-26-29-33-40(45)32-28-24-22-20-17-15-13-11-9-7-2/h15,17,22,24,26,28-29,32,40-41,45H,6-14,16,18-21,23,25,27,30-31,33-39H2,1-5H3/b17-15-,24-22-,29-26-,32-28-
CH$LINK: INCHIKEY KRDXPGDEOXUURY-LCHLSXEOSA-N
CH$LINK: PUBCHEM CID:134744838

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$FOCUSED_ION: PRECURSOR_M/Z 842.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0022000920-ea80f2c211f1bed45438
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
  155.0661 24 116
  155.0696 12 58
  155.0713 24 116
  155.0766 12 58
  163.1468 12 58
  163.1557 12 58
  241.2003 12 58
  241.2025 24 116
  241.2047 24 116
  241.2069 12 58
  241.2112 36 174
  241.2134 24 116
  241.2156 36 174
  241.2178 36 174
  241.22 24 116
  241.2243 12 58
  241.2265 36 174
  241.2287 24 116
  241.233 12 58
  245.1525 12 58
  245.1634 12 58
  255.2236 12 58
  255.2259 12 58
  255.2304 12 58
  257.2127 12 58
  257.2195 24 116
  257.224 24 116
  257.2262 24 116
  267.2235 12 58
  267.2303 12 58
  267.235 12 58
  281.2368 12 58
  281.2462 12 58
  281.2509 12 58
  287.1596 12 58
  287.1857 12 58
  293.2089 12 58
  293.2113 24 116
  301.2024 12 58
  301.2048 36 174
  301.2097 12 58
  301.2121 12 58
  301.2146 24 116
  301.217 12 58
  301.2194 36 174
  301.2243 12 58
  303.2237 12 58
  303.2261 12 58
  303.2285 24 116
  303.2359 12 58
  303.2408 12 58
  303.2481 12 58
  304.2332 12 58
  304.243 12 58
  305.2076 12 58
  305.21 12 58
  305.2149 12 58
  319.206 12 58
  319.211 12 58
  319.2135 36 174
  319.216 24 116
  319.2185 60 290
  319.221 36 174
  319.2235 48 232
  319.226 48 232
  319.2285 36 174
  319.231 60 290
  319.2336 36 174
  319.2361 24 116
  425.1527 12 58
  425.1701 12 58
  448.2702 12 58
  448.2761 12 58
  466.2733 12 58
  466.2794 24 116
  466.2824 12 58
  466.2854 12 58
  466.2915 48 232
  466.2975 12 58
  466.3006 12 58
  466.3097 12 58
  480.2687 12 58
  480.3271 12 58
  502.2422 12 58
  502.2956 12 58
  526.2825 12 58
  526.2889 12 58
  526.3243 12 58
  697.4446 12 58
  697.4482 12 58
  697.452 12 58
  697.4557 12 58
  707.429 12 58
  707.4401 12 58
  766.0822 12 58
  766.1132 12 58
  766.4743 12 58
  766.5015 24 116
  768.4131 12 58
  768.4598 12 58
  768.4636 12 58
  768.4714 24 116
  768.4753 48 232
  768.4792 36 174
  768.4831 59 285
  768.487 48 232
  768.4908 114 550
  768.4948 72 347
  768.4987 115 555
  768.5025 196 946
  768.5064 207 999
  768.5103 189 912
  768.5142 174 840
  768.5181 205 989
  768.522 103 497
  768.5259 132 637
  768.5297 120 579
  768.5336 136 656
  768.5375 77 372
  768.5414 66 319
  768.5453 68 328
  768.5492 36 174
  768.553 24 116
  768.5569 24 116
  768.5609 48 232
  768.5764 12 58
  768.6036 12 58
  782.3947 12 58
  782.4104 12 58
  782.4771 12 58
  782.5124 12 58
  782.5163 24 116
  782.5242 12 58
  782.5359 12 58
  782.5791 12 58
  783.4543 12 58
  783.4661 12 58
  783.47 12 58
  783.5014 12 58
  842.4694 36 174
  842.4775 36 174
  842.4857 12 58
  842.4938 36 174
  842.502 12 58
  842.506 12 58
  842.5101 24 116
  842.5142 12 58
  842.5182 12 58
  842.5223 12 58
  842.5264 36 174
  842.5305 48 232
  842.5345 36 174
  842.5386 24 116
  842.5427 36 174
  842.5468 71 343
  842.5508 24 116
  842.5549 36 174
  842.559 48 232
  842.5671 48 232
  842.5753 24 116
  842.5793 12 58
  842.5834 12 58
  842.5875 12 58
  842.6119 12 58
//