MassBank Record: MSBNK-RIKEN_IMS-LQA00228
ACCESSION: MSBNK-RIKEN_IMS-LQA00228
RECORD_TITLE: PE(17:1e/20-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$NAME: PE(17:1e/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C42H76NO8P
CH$EXACT_MASS: 753.530852
CH$SMILES: CCCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C42H76NO8P/c1-2-3-4-5-6-7-8-9-15-18-21-24-27-30-33-37-48-39-41(40-50-52(46,47)49-38-35-43)51-42(45)34-31-28-25-22-19-16-13-11-10-12-14-17-20-23-26-29-32-36-44/h10,12-13,16-17,20,22,25,33,37,41,44H,2-9,11,14-15,18-19,21,23-24,26-32,34-36,38-40,43H2,1H3,(H,46,47)/b12-10-,16-13-,20-17-,25-22-,37-33-
CH$LINK: INCHIKEY
WHIXFVYCRGCKSB-GDWJQAHQSA-N
CH$LINK: PUBCHEM
CID:134775813
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 752.5235789
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0009200800-f313263aaf33a3ef446b
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
177.0894 20 53
196.0316 20 53
196.0336 20 53
196.0474 20 53
275.2273 20 53
275.232 20 53
275.2343 20 53
275.2437 51 134
275.2461 20 53
289.2161 41 108
301.1986 20 53
301.2036 20 53
301.2084 20 53
301.2109 41 108
301.2133 20 53
301.2158 31 82
301.2182 31 82
301.2207 20 53
301.2231 41 108
301.2256 41 108
301.228 20 53
301.2329 21 55
301.2427 21 55
317.2127 21 55
318.2288 41 108
318.2489 21 55
319.196 42 111
319.1986 20 53
319.2011 73 192
319.2036 31 82
319.2061 84 221
319.2086 114 300
319.2112 84 221
319.2137 180 474
319.2162 243 641
319.2188 316 833
319.2213 349 920
319.2238 379 999
319.2263 370 975
319.2288 349 920
319.2314 307 809
319.2339 360 949
319.2364 349 920
319.2389 201 530
319.2414 106 279
319.244 147 387
319.2465 73 192
319.249 42 111
319.2515 53 140
319.254 21 55
319.2591 21 55
319.2616 21 55
320.2153 20 53
320.238 20 53
432.2657 20 53
432.2716 20 53
432.2745 20 53
432.2804 31 82
432.2833 20 53
432.2921 31 82
432.2951 20 53
432.298 41 108
432.3009 41 108
432.3039 20 53
450.2647 20 53
450.2767 20 53
450.2797 51 134
450.2827 51 134
450.2857 51 134
450.2887 92 243
450.2917 102 269
450.2947 92 243
450.2977 41 108
450.3007 122 322
450.3036 82 216
450.3067 51 134
450.3097 51 134
450.3127 61 161
450.3156 20 53
450.3186 41 108
450.3216 51 134
450.3246 20 53
450.3276 20 53
752.4575 31 82
752.4653 21 55
752.4691 31 82
752.473 42 111
752.4769 31 82
752.4808 83 219
752.4846 21 55
752.4885 155 409
752.4924 135 356
752.4962 124 327
752.5001 114 300
752.504 53 140
752.5078 219 577
752.5117 157 414
752.5156 282 743
752.5195 232 612
752.5233 284 749
752.5272 242 638
752.5311 221 583
752.5349 264 696
752.5388 211 556
752.5427 315 830
752.5466 295 778
752.5504 210 554
752.5543 189 498
752.5582 189 498
752.562 73 192
752.5659 73 192
752.5698 42 111
752.5737 94 248
752.5775 32 84
752.5814 21 55
752.5853 21 55
752.6782 11 29
753.5106 20 53
753.5184 20 53
//