MassBank Record: MSBNK-RIKEN_IMS-LQA00196
ACCESSION: MSBNK-RIKEN_IMS-LQA00196
RECORD_TITLE: PE(16:1/12-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$NAME: PE(16:1/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H72NO9P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-7-9-11-12-13-14-15-16-20-24-28-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-29-25-21-18-17-19-23-27-31-38(43)30-26-22-10-8-6-4-2/h12-13,18-19,21-23,26-27,31,38-39,43H,3-11,14-17,20,24-25,28-30,32-37,42H2,1-2H3,(H,46,47)/b13-12-,21-18-,23-19-,26-22-,31-27+
CH$LINK: INCHIKEY
CZIBJLCOBSDECU-HMDLBMMTSA-N
CH$LINK: PUBCHEM
CID:134725793
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 752.4871934
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0044000900-ca160d309d46ed4c19fa
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
140.001 20 48
140.0144 20 48
140.0161 20 48
163.1163 20 48
179.0952 20 48
179.099 20 48
179.1009 51 123
179.1028 20 48
179.1047 82 198
179.1066 71 172
179.1104 71 172
179.1122 41 99
179.1141 20 48
179.1179 20 48
179.1255 20 48
180.1145 20 48
196.0321 20 48
196.036 20 48
196.038 20 48
196.0479 20 48
203.1803 20 48
208.0969 20 48
208.099 20 48
208.101 20 48
208.1051 31 75
208.1071 20 48
208.1091 20 48
208.1112 20 48
208.1153 41 99
208.1173 20 48
252.4229 21 51
253.1947 31 75
253.1969 20 48
253.2014 31 75
253.2037 61 148
253.2059 82 198
253.2082 154 373
253.2104 184 445
253.2126 195 472
253.2149 412 997
253.2171 205 496
253.2194 215 520
253.2216 163 394
253.2239 307 743
253.2261 112 271
253.2284 82 198
253.2306 51 123
253.2329 52 126
253.2351 20 48
253.2396 21 51
254.2263 20 48
257.2181 20 48
257.2204 51 123
257.2249 61 148
257.2272 31 75
257.2295 31 75
257.234 51 123
257.2362 41 99
301.2016 20 48
301.2041 20 48
301.2065 41 99
301.209 31 75
301.2114 41 99
301.2139 51 123
301.2163 102 247
301.2188 31 75
301.2212 31 75
301.2237 72 174
301.2359 20 48
318.9647 21 51
319.2067 51 123
319.2092 31 75
319.2117 82 198
319.2142 124 300
319.2168 186 450
319.2193 165 399
319.2218 238 576
319.2243 258 624
319.2268 247 597
319.2294 300 726
319.2319 310 750
319.2344 175 423
319.2369 144 348
319.2394 184 445
319.242 62 150
319.2445 41 99
319.247 61 148
319.2495 41 99
319.2596 20 48
432.2457 31 75
450.2353 20 48
450.2563 51 123
450.2593 51 123
450.2623 31 75
450.2653 41 99
450.2712 31 75
450.2743 51 123
450.2802 41 99
450.2832 20 48
450.2862 20 48
450.2892 20 48
450.2922 20 48
498.2616 20 48
693.4986 21 51
708.4297 21 51
751.6183 21 51
752.4153 20 48
752.4193 20 48
752.4347 20 48
752.4386 41 99
752.4424 134 324
752.4464 208 503
752.4502 63 152
752.454 136 329
752.4579 95 230
752.4618 95 230
752.4657 286 692
752.4695 202 489
752.4734 202 489
752.4773 331 801
752.4811 372 900
752.485 205 496
752.4889 413 999
752.4927 288 697
752.4966 332 803
752.5005 372 900
752.5044 310 750
752.5082 298 721
752.5121 350 847
752.516 233 564
752.5198 171 414
752.5237 128 310
752.5276 170 411
752.5315 84 203
752.5353 96 232
752.5431 41 99
752.5469 21 51
752.5508 63 152
753.4374 20 48
753.48 41 99
753.4839 20 48
753.4955 20 48
753.5149 20 48
753.5266 20 48
753.5304 20 48
//