MassBank Record: MSBNK-RIKEN_IMS-LQA00370
ACCESSION: MSBNK-RIKEN_IMS-LQA00370
RECORD_TITLE: PI(18:1/9-HODE); 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$NAME: PI(18:1/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C45H81O14P
CH$EXACT_MASS: 876.536397
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C45H81O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-32-38(47)56-34-37(35-57-60(54,55)59-45-43(52)41(50)40(49)42(51)44(45)53)58-39(48)33-29-25-21-23-27-31-36(46)30-26-22-19-10-8-6-4-2/h14-15,19,22,26,30,36-37,40-46,49-53H,3-13,16-18,20-21,23-25,27-29,31-35H2,1-2H3,(H,54,55)/b15-14-,22-19-,30-26+
CH$LINK: INCHIKEY
UYWSMPAQBGHDMY-LMWOETAFSA-N
CH$LINK: PUBCHEM
CID:134772191
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 875.5291178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0020000090-a1b9672e913b6d7d210d
PK$NUM_PEAK: 232
PK$PEAK: m/z int. rel.int.
78.95889 31 12
78.9639 20 8
152.9935 41 16
152.9953 31 12
152.997 41 16
152.9988 20 8
171.1007 20 8
171.1026 61 24
171.1044 20 8
171.1063 51 20
171.11 41 16
222.9957 41 16
222.9978 41 16
222.9999 71 28
223.002 31 12
223.0041 41 16
223.0062 41 16
240.9934 20 8
240.9956 20 8
240.9978 20 8
241 122 48
241.0022 82 32
241.0044 61 24
241.0066 133 52
241.0087 275 108
241.0109 306 120
241.0131 214 84
241.0153 173 68
241.0175 112 44
241.0197 102 40
241.0219 31 12
241.0241 31 12
241.0307 20 8
259.0215 20 8
259.0237 20 8
259.026 20 8
259.0283 20 8
259.0305 31 12
259.0328 20 8
277.2062 61 24
277.2086 61 24
277.2109 41 16
277.2133 41 16
277.2156 51 20
277.218 112 44
277.2203 31 12
277.2227 41 16
277.225 71 28
277.2274 31 12
278.2267 20 8
280.4127 21 8
281.2238 21 8
281.2261 21 8
281.2285 51 20
281.2332 51 20
281.2356 92 36
281.2379 103 40
281.2403 205 80
281.2427 123 48
281.245 288 113
281.2474 307 121
281.2498 184 72
281.2521 287 113
281.2545 174 68
281.2569 112 44
281.2592 72 28
281.2616 92 36
281.264 41 16
281.2663 31 12
283.2552 20 8
283.2647 31 12
283.2671 20 8
293.2106 20 8
294.2165 21 8
295.2 21 8
295.2024 20 8
295.2048 41 16
295.2097 61 24
295.2121 102 40
295.2145 72 28
295.2169 124 49
295.2194 144 57
295.2218 257 101
295.2242 154 60
295.2266 215 84
295.2291 226 89
295.2315 205 80
295.2339 215 84
295.2363 103 40
295.2387 71 28
295.2412 82 32
295.2436 61 24
295.246 31 12
297.0258 20 8
297.0307 41 16
297.038 31 12
297.0404 20 8
297.0428 20 8
297.0453 20 8
297.0501 20 8
297.0526 20 8
297.055 20 8
417.2141 20 8
417.2198 31 12
417.2227 20 8
417.2256 41 16
417.2285 41 16
417.2342 92 36
417.2371 102 40
417.24 112 44
417.2429 71 28
417.2458 61 24
417.2486 82 32
417.2515 41 16
417.2544 51 20
417.2573 20 8
417.2602 41 16
417.2631 31 12
417.2746 20 8
431.192 20 8
431.2066 20 8
431.2095 31 12
431.2125 20 8
431.2183 41 16
431.2242 51 20
431.2271 71 28
431.23 41 16
431.233 41 16
431.2388 20 8
435.2506 20 8
579.2657 31 12
579.2692 61 24
579.2726 20 8
579.2759 31 12
579.2794 71 28
579.2828 61 24
579.2861 61 24
579.2896 71 28
579.293 122 48
579.2963 82 32
579.2997 61 24
579.3031 51 20
579.3065 61 24
579.3099 31 12
579.3167 61 24
579.3201 31 12
579.3235 20 8
579.3269 31 12
593.2454 20 8
593.2523 51 20
593.2557 31 12
593.2592 41 16
593.2695 20 8
593.2729 31 12
593.2764 41 16
593.2798 20 8
593.2832 20 8
593.2866 31 12
593.3038 31 12
597.2766 20 8
597.2801 20 8
597.2904 20 8
597.2938 20 8
597.2973 31 12
597.3111 20 8
597.3145 51 20
597.318 20 8
597.3214 20 8
597.3284 31 12
611.2857 20 8
611.2962 31 12
713.5045 20 8
872.7687 20 8
872.777 20 8
872.7937 20 8
872.8229 20 8
875.3968 20 8
875.4344 20 8
875.4469 21 8
875.4594 21 8
875.4678 11 4
875.472 11 4
875.4761 11 4
875.4803 235 92
875.4845 199 78
875.4886 304 119
875.4929 382 150
875.497 548 215
875.5012 816 320
875.5054 810 318
875.5095 1253 492
875.5137 1417 556
875.5179 1774 696
875.522 1986 780
875.5262 1638 643
875.5304 1930 758
875.5346 2159 847
875.5388 2067 811
875.5429 2545 999
875.5471 2260 887
875.5513 2021 793
875.5554 1754 689
875.5596 1473 578
875.5638 1140 447
875.568 1044 410
875.5721 879 345
875.5764 546 214
875.5805 373 146
875.5847 371 146
875.5889 352 138
875.593 145 57
875.5972 96 38
875.6014 104 41
875.6055 66 26
875.6097 65 26
875.6139 77 30
875.6181 23 9
875.6223 13 5
875.6264 27 11
875.6306 20 8
875.7851 14 5
876.5076 20 8
876.516 20 8
876.5327 41 16
876.5369 13 5
876.5411 20 8
876.5452 20 8
876.5494 31 12
876.5536 20 8
876.562 20 8
876.5787 20 8
884.4962 20 8
//