ACCESSION: MSBNK-RIKEN_IMS-LQA00019
RECORD_TITLE: PC(14:0/7-HDoHE); 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$NAME: PC(14:0/7-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₉P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-12-14-16-18-19-21-22-24-26-29-33-41(46)34-30-28-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-27-25-23-20-17-15-13-11-9-7-2/h8,10,14,16,19,21,24,26,28-30,33,41-42,46H,6-7,9,11-13,15,17-18,20,22-23,25,27,31-32,34-40H2,1-5H3/b10-8-,16-14-,21-19-,26-24-,30-28-,33-29+
CH$LINK: INCHIKEY NSMDKNCXLJZHPJ-VQZZQLAPSA-N
CH$LINK: PUBCHEM CID:134753505

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$FOCUSED_ION: PRECURSOR_M/Z 852.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-004i-0040000900-04fac9147c7038e23dc2
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
  78.96348 4 20
  141.0521 4 20
  152.993 4 20
  168.0443 6 30
  168.059 4 20
  201.1546 4 20
  201.1706 4 20
  224.0525 4 20
  226.4857 4 20
  227.1657 4 20
  227.1806 6 30
  227.1827 10 50
  227.1849 16 81
  227.187 35 177
  227.1891 41 207
  227.1913 71 358
  227.1934 84 424
  227.1955 116 585
  227.1976 110 555
  227.1998 131 661
  227.2019 159 802
  227.204 147 742
  227.2061 75 378
  227.2083 82 414
  227.2104 86 434
  227.2125 35 177
  227.2146 35 177
  227.2168 14 71
  227.2189 12 61
  227.221 12 61
  227.2231 12 61
  227.2274 6 30
  227.2317 4 20
  227.2763 4 20
  253.2063 4 20
  253.2108 4 20
  253.2131 4 20
  253.2153 4 20
  253.2176 6 30
  253.2198 8 40
  253.2221 10 50
  253.2243 8 40
  281.213 6 30
  281.2178 6 30
  281.2202 4 20
  281.2225 8 40
  281.2249 6 30
  281.2272 4 20
  281.2296 4 20
  281.232 6 30
  281.2367 8 40
  281.2391 6 30
  281.2438 4 20
  325.2043 6 30
  325.2144 8 40
  325.2271 6 30
  325.2322 6 30
  343.2044 6 30
  343.2096 6 30
  343.2122 6 30
  343.2148 6 30
  343.2174 6 30
  343.2201 16 81
  343.2227 14 71
  343.2253 8 40
  343.2279 4 20
  343.2305 12 61
  343.2331 10 50
  343.2357 14 71
  343.241 4 20
  343.2436 8 40
  452.2612 4 20
  452.3062 4 20
  550.2916 6 30
  567.2309 4 20
  568.2866 8 40
  568.2899 4 20
  568.2933 12 61
  568.2966 10 50
  568.3 8 40
  568.3033 4 20
  568.3101 6 30
  568.3135 4 20
  568.3168 6 30
  568.3235 6 30
  707.3958 6 30
  707.4146 4 20
  707.4371 4 20
  707.4409 4 20
  707.4446 4 20
  707.4597 4 20
  712.7159 4 20
  733.4311 4 20
  733.454 4 20
  778.4185 6 30
  778.4302 8 40
  778.4342 12 61
  778.4381 4 20
  778.4421 6 30
  778.446 16 81
  778.45 16 81
  778.4539 14 71
  778.4578 45 227
  778.4617 53 267
  778.4657 66 333
  778.4696 84 424
  778.4736 74 373
  778.4775 125 631
  778.4814 107 540
  778.4854 115 580
  778.4893 171 863
  778.4932 139 701
  778.4972 162 817
  778.5011 190 959
  778.5051 194 979
  778.509 168 848
  778.5129 198 999
  778.5168 130 656
  778.5208 130 656
  778.5247 142 716
  778.5287 111 560
  778.5326 80 404
  778.5366 98 494
  778.5405 90 454
  778.5444 49 247
  778.5483 47 237
  778.5523 27 136
  778.5562 27 136
  778.5602 22 111
  778.5641 14 71
  778.5681 6 30
  778.572 6 30
  778.5759 8 40
  778.5798 10 50
  779.4502 4 20
  779.4817 4 20
  779.4896 4 20
  779.4974 6 30
  779.5053 6 30
  779.5093 10 50
  779.5132 4 20
  779.525 4 20
  779.5329 4 20
  779.5369 4 20
  779.5486 4 20
  784.7179 4 20
  793.4375 4 20
  793.4494 4 20
  793.4614 6 30
  793.4693 4 20
  793.4852 4 20
  793.521 4 20
  852.4836 4 20
  852.4877 10 50
  852.4918 6 30
  852.4959 4 20
  852.5001 6 30
  852.5082 10 50
  852.5124 8 40
  852.5165 6 30
  852.5206 4 20
  852.5248 8 40
  852.5289 14 71
  852.533 6 30
  852.5371 18 91
  852.5413 12 61
  852.5453 10 50
  852.5495 12 61
  852.5536 20 101
  852.5577 8 40
  852.5618 4 20
  852.566 10 50
  852.5701 8 40
  852.5742 8 40
  852.5783 6 30
  852.5825 8 40
//