MassBank Record: MSBNK-RIKEN_IMS-LQA00203
ACCESSION: MSBNK-RIKEN_IMS-LQA00203
RECORD_TITLE: PE(16:1/20-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$NAME: PE(16:1/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H72NO9P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C41H72NO9P/c1-2-3-4-5-6-7-8-14-17-20-23-26-29-32-40(44)48-37-39(38-50-52(46,47)49-36-34-42)51-41(45)33-30-27-24-21-18-15-12-10-9-11-13-16-19-22-25-28-31-35-43/h7-9,11-12,15-16,19,21,24,39,43H,2-6,10,13-14,17-18,20,22-23,25-38,42H2,1H3,(H,46,47)/b8-7-,11-9-,15-12-,19-16-,24-21-
CH$LINK: INCHIKEY
QAGKBILNACNFNV-JVZLGTRQSA-N
CH$LINK: PUBCHEM
CID:134760022
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: splash10-014i-0049000800-acd85329c851d2014e85
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
140.0057 10 21
140.009 10 21
140.014 20 41
140.0157 10 21
140.0224 10 21
152.9955 10 21
196.0258 10 21
196.0318 10 21
196.0338 15 31
196.0357 10 21
196.0377 10 21
196.0456 10 21
217.2029 10 21
243.1943 10 21
245.2118 10 21
245.2206 20 41
252.4272 10 21
253.1989 20 41
253.2012 25 51
253.2034 66 136
253.2057 92 189
253.2079 148 304
253.2102 173 356
253.2124 224 460
253.2147 189 388
253.2169 229 471
253.2191 235 483
253.2214 178 366
253.2236 189 388
253.2259 97 199
253.2281 76 156
253.2304 71 146
253.2326 51 105
253.2349 56 115
253.2371 10 21
253.2394 15 31
253.2416 15 31
257.2224 10 21
271.2046 10 21
273.2136 10 21
273.2276 15 31
273.2299 10 21
273.2322 10 21
275.2277 10 21
275.2323 15 31
275.2347 15 31
275.237 10 21
275.2393 20 41
275.2417 10 21
275.244 10 21
275.2511 25 51
289.202 10 21
289.2068 15 31
289.2116 10 21
289.2164 10 21
289.2212 20 41
291.2356 10 21
301.1917 10 21
301.1941 10 21
301.2015 20 41
301.2039 25 51
301.2064 31 64
301.2088 46 95
301.2113 10 21
301.2137 15 31
301.2162 31 64
301.2186 41 84
301.2211 31 64
301.2235 36 74
301.226 15 31
301.2284 20 41
301.2308 15 31
301.2333 15 31
301.2357 10 21
310.9691 10 21
315.2034 10 21
317.2156 10 21
318.2342 10 21
319.199 21 43
319.2015 10 21
319.204 37 76
319.2065 62 127
319.209 68 140
319.2116 147 302
319.2141 215 442
319.2166 228 469
319.2191 323 664
319.2216 344 707
319.2242 349 717
319.2267 360 740
319.2292 486 999
319.2318 380 781
319.2343 312 641
319.2368 248 510
319.2393 237 487
319.2418 205 421
319.2444 84 173
319.2469 63 130
319.2494 63 130
319.2519 63 130
319.2544 16 33
319.2595 15 31
320.2132 10 21
320.2308 10 21
432.2311 10 21
432.2458 10 21
432.2575 10 21
450.2384 15 31
450.2414 10 21
450.2444 15 31
450.2474 10 21
450.2504 36 74
450.2534 20 41
450.2563 20 41
450.2594 51 105
450.2624 41 84
450.2654 20 41
450.2683 25 51
450.2713 15 31
450.2743 20 41
450.2773 20 41
450.2803 10 21
450.2833 20 41
450.2863 31 64
450.2893 10 21
450.2923 10 21
450.3103 10 21
498.2681 15 31
498.2744 10 21
498.2933 10 21
516.2412 10 21
612.7856 10 21
752.4315 31 64
752.4354 31 64
752.4393 15 31
752.4432 26 53
752.447 56 115
752.4509 41 84
752.4548 98 201
752.4586 73 150
752.4625 142 292
752.4664 130 267
752.4702 100 206
752.4741 236 485
752.478 251 516
752.4819 236 485
752.4857 232 477
752.4896 320 658
752.4935 311 639
752.4973 261 536
752.5012 253 520
752.5051 153 314
752.509 221 454
752.5128 236 485
752.5167 210 432
752.5206 146 300
752.5244 173 356
752.5283 88 181
752.5322 89 183
752.536 57 117
752.5399 31 64
752.5438 31 64
752.5477 20 41
752.5515 31 64
752.5554 20 41
752.5593 10 21
752.5631 10 21
752.5709 10 21
752.5748 10 21
752.5864 10 21
753.4575 10 21
753.4653 15 31
753.4692 10 21
753.473 10 21
753.4808 10 21
753.4847 10 21
753.5001 10 21
753.5156 10 21
753.5195 15 31
//