MassBank Record: MSBNK-RIKEN_IMS-LQA00185
ACCESSION: MSBNK-RIKEN_IMS-LQA00185
RECORD_TITLE: PE(16:0/5-HEPE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PE(16:0/5-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H72NO9P
CH$EXACT_MASS: 754.001
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-38(43)31-29-33-41(45)51-39(37-50-52(46,47)49-35-34-42)36-48-40(44)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27,30,38-39,43H,3-4,6,8-10,12,14-16,18,20-22,24,26,28-29,31-37,42H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,25-23-,30-27+
CH$LINK: INCHIKEY
RRDDZNXGHYMVSA-XAZUFWHMSA-N
CH$LINK: PUBCHEM
CID:134764857
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-0171100900-193fa113c254c7968ab6
PK$NUM_PEAK: 238
PK$PEAK: m/z int. rel.int.
78.95817 10 31
78.96068 7 22
78.96319 7 22
78.96569 10 31
107.0904 7 22
109.1016 7 22
115.034 10 31
115.0355 31 96
115.037 75 231
115.0385 27 83
115.04 48 148
115.0415 41 126
115.043 44 136
115.0446 31 96
115.0461 14 43
115.0476 10 31
115.0491 7 22
115.0521 7 22
115.0552 7 22
140.0015 7 22
140.0048 7 22
140.0081 10 31
140.0098 7 22
140.0132 7 22
140.0148 10 31
140.0182 10 31
140.0232 7 22
140.0265 7 22
149.1325 7 22
149.136 7 22
149.1394 7 22
152.998 7 22
156.5261 7 22
163.1419 7 22
163.1455 7 22
163.1473 10 31
163.1509 7 22
163.1545 7 22
167.0724 7 22
196.0265 7 22
196.0285 10 31
196.0305 14 43
196.0325 20 62
196.0344 24 74
196.0364 7 22
196.0384 17 52
196.0404 17 52
196.0423 17 52
196.0443 17 52
196.0463 7 22
196.0483 7 22
196.0502 7 22
201.1564 14 43
201.1584 17 52
201.1604 14 43
201.1624 10 31
201.1644 31 96
201.1664 7 22
201.1684 24 74
201.1704 14 43
201.1724 10 31
201.1744 7 22
201.1784 7 22
203.1847 7 22
214.0377 7 22
214.0439 10 31
214.048 7 22
214.0501 7 22
221.1598 10 31
253.204 10 31
253.2062 7 22
253.2085 7 22
253.2107 14 43
253.213 7 22
253.2152 7 22
253.2174 17 52
253.2197 7 22
253.2219 14 43
253.2242 10 31
253.2264 7 22
253.2309 7 22
253.2354 7 22
254.4313 7 22
255.1949 7 22
255.1971 10 31
255.1994 20 62
255.2016 31 96
255.2039 55 170
255.2061 117 361
255.2084 106 327
255.2106 140 432
255.2129 141 435
255.2151 148 456
255.2174 96 296
255.2197 120 370
255.2219 141 435
255.2242 196 604
255.2264 252 777
255.2287 226 697
255.2309 204 629
255.2332 235 725
255.2354 227 700
255.2377 225 694
255.2399 133 410
255.2422 78 240
255.2444 71 219
255.2467 58 179
255.2489 54 166
255.2512 34 105
255.2535 20 62
255.2557 14 43
255.258 7 22
255.2715 7 22
258.0337 7 22
273.2164 7 22
281.2343 7 22
281.2366 10 31
281.2413 7 22
281.2461 7 22
281.2484 20 62
281.2508 10 31
281.2532 7 22
281.2579 7 22
281.2603 7 22
298.2729 7 22
299.1801 7 22
299.1826 10 31
299.185 24 74
299.1875 17 52
299.1899 41 126
299.1924 65 200
299.1948 68 210
299.1972 44 136
299.1996 75 231
299.2021 61 188
299.2045 71 219
299.207 44 136
299.2094 54 166
299.2119 27 83
299.2143 14 43
299.2167 24 74
299.2192 7 22
299.2216 7 22
299.2241 7 22
299.2265 7 22
316.2266 7 22
317.1808 10 31
317.1858 10 31
317.1883 7 22
317.1908 7 22
317.1933 24 74
317.1959 24 74
317.1984 61 188
317.2009 51 157
317.2034 82 253
317.2059 88 271
317.2084 95 293
317.2109 75 231
317.2134 85 262
317.216 102 314
317.2185 51 157
317.221 71 219
317.2235 27 83
317.226 24 74
317.2285 37 114
317.231 14 43
317.2336 14 43
317.2436 10 31
434.2574 7 22
434.2633 7 22
434.2663 7 22
434.2692 7 22
434.2721 7 22
452.2524 10 31
452.2554 20 62
452.2584 24 74
452.2614 31 96
452.2644 34 105
452.2674 37 114
452.2704 58 179
452.2734 41 126
452.2764 71 219
452.2794 71 219
452.2824 48 148
452.2854 58 179
452.2884 34 105
452.2914 68 210
452.2944 24 74
452.2974 31 96
452.3004 20 62
452.3034 7 22
452.3064 7 22
452.3184 7 22
496.2195 7 22
514.2743 7 22
734.4793 7 22
750.125 7 22
750.1366 7 22
752.4106 7 22
752.4183 10 31
752.4222 17 52
752.4261 7 22
752.43 20 62
752.4338 52 160
752.4377 59 182
752.4416 48 148
752.4454 97 299
752.4493 80 247
752.4532 133 410
752.457 111 342
752.4609 153 472
752.4648 189 583
752.4687 231 712
752.4725 242 746
752.4764 243 749
752.4803 249 768
752.4841 286 882
752.488 324 999
752.4919 303 934
752.4958 279 860
752.4996 285 879
752.5035 272 839
752.5074 232 715
752.5112 212 654
752.5151 222 684
752.519 141 435
752.5229 144 444
752.5267 116 358
752.5306 77 237
752.5345 56 173
752.5383 31 96
752.5422 31 96
752.5461 24 74
752.55 17 52
752.5538 7 22
752.5732 10 31
752.577 10 31
753.5063 7 22
//