MassBank Record: MSBNK-RIKEN_IMS-LQA00336
ACCESSION: MSBNK-RIKEN_IMS-LQA00336
RECORD_TITLE: PI(18:0/12-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$NAME: PI(18:0/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H83O14P
CH$EXACT_MASS: 902.552047
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C47H83O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-22-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-23-20-19-21-25-29-33-38(48)32-28-24-10-8-6-4-2/h20-21,23-25,28-29,33,38-39,42-48,51-55H,3-19,22,26-27,30-32,34-37H2,1-2H3,(H,56,57)/b23-20-,25-21-,28-24-,33-29+
CH$LINK: INCHIKEY
QEVVAHWVYYIHLH-RCVWLJBVSA-N
CH$LINK: PUBCHEM
CID:134760521
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 901.5447679
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0000000009-5951a42cd3b9478f3548
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
78.96002 10 14
78.96379 10 14
152.9957 10 14
152.9975 10 14
179.1009 10 14
179.1065 15 21
179.1084 15 21
179.1103 15 21
179.1122 15 21
222.9973 10 14
222.9994 25 35
240.9992 20 28
241.0014 20 28
241.0036 46 64
241.0058 41 57
241.008 25 35
241.0102 15 21
241.0124 46 64
241.0146 31 43
241.0167 25 35
241.0189 46 64
241.0255 10 14
241.0277 15 21
257.2251 10 14
259.0091 10 14
259.0227 10 14
259.0318 15 21
283.2491 10 14
283.2514 25 35
283.2538 25 35
283.2562 10 14
283.2585 10 14
283.2609 31 43
283.2633 51 70
283.2657 51 70
283.2681 36 50
283.2704 51 70
283.2728 31 43
283.2752 20 28
283.2776 25 35
283.2799 20 28
283.2823 10 14
284.7399 10 14
297.0461 10 14
301.1994 10 14
301.2068 10 14
301.2117 15 21
301.219 15 21
315.046 10 14
315.051 15 21
319.2095 15 21
319.212 46 64
319.2145 31 43
319.2171 31 43
319.2196 51 70
319.2221 56 77
319.2246 25 35
319.2271 46 64
319.2297 71 98
319.2322 41 57
319.2347 41 57
319.2372 51 70
319.2397 10 14
319.2423 31 43
319.2675 10 14
419.2331 10 14
419.2389 10 14
419.2418 15 21
419.2447 15 21
419.2476 15 21
419.2504 10 14
419.2562 36 50
419.2591 20 28
419.262 25 35
419.2649 20 28
419.2678 10 14
419.2736 10 14
455.2136 10 14
494.5655 10 14
581.2848 15 21
581.2916 10 14
581.2984 20 28
581.3052 10 14
581.3087 15 21
581.312 25 35
581.3154 15 21
581.3188 25 35
581.3223 15 21
581.3325 25 35
582.282 10 14
599.3127 20 28
599.3162 10 14
599.3196 25 35
599.3231 10 14
599.3265 10 14
599.33 10 14
617.2583 10 14
617.2653 10 14
617.2688 15 21
617.2723 10 14
617.2828 10 14
617.2933 10 14
617.3004 15 21
635.305 10 14
708.3712 10 14
901.4583 25 35
901.4625 26 36
901.4667 26 36
901.4709 26 36
901.4752 20 28
901.4794 36 50
901.4837 72 99
901.4879 57 79
901.4921 47 65
901.4964 74 102
901.5006 97 134
901.5049 135 187
901.5091 192 265
901.5134 198 274
901.5176 286 395
901.5218 259 358
901.5261 366 506
901.5303 453 626
901.5345 404 558
901.5388 498 688
901.543 723 999
901.5472 543 750
901.5515 593 819
901.5557 560 774
901.5599 687 949
901.5641 597 825
901.5684 606 837
901.5726 470 649
901.5769 431 596
901.5811 359 496
901.5854 304 420
901.5896 320 442
901.5938 297 410
901.5981 171 236
901.6023 199 275
901.6066 138 191
901.6108 121 167
901.615 71 98
901.6193 56 77
901.6235 39 54
901.6277 24 33
901.632 16 22
902.488 10 14
902.5007 10 14
902.5176 10 14
902.5219 10 14
902.5304 41 57
902.5346 15 21
902.5389 10 14
902.5431 10 14
902.5473 10 14
902.5516 15 21
902.5558 31 43
902.5601 36 50
902.5643 41 57
902.5685 15 21
902.5728 31 43
902.577 20 28
902.5812 15 21
902.5855 10 14
902.5939 10 14
902.5982 20 28
902.6024 20 28
902.6109 10 14
902.6321 10 14
//