MassBank Record: MSBNK-RIKEN_IMS-LQA00350
ACCESSION: MSBNK-RIKEN_IMS-LQA00350
RECORD_TITLE: PI(18:0/8,9-EET); 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$NAME: PI(18:0/8,9-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H83O14P
CH$EXACT_MASS: 902.552047
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C47H83O14P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-40(48)57-35-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)34-30-26-25-28-32-39-38(60-39)31-27-23-21-19-12-10-8-6-4-2/h12,19,23,25,27-28,37-39,42-47,50-54H,3-11,13-18,20-22,24,26,29-36H2,1-2H3,(H,55,56)/b19-12-,27-23-,28-25-
CH$LINK: INCHIKEY
NDOQUEZIKVXCIA-YAQZKPSTSA-N
CH$LINK: PUBCHEM
CID:134751904
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-0010000009-e8e2a5057b84090c51cd
PK$NUM_PEAK: 607
PK$PEAK: m/z int. rel.int.
78.95819 14 5
78.95944 10 3
78.96069 17 6
78.96195 7 2
78.96446 20 7
96.96886 7 2
96.97025 10 3
123.077 10 3
123.0802 14 5
123.0817 7 2
123.0833 7 2
127.0692 7 2
127.0724 7 2
127.074 7 2
127.0756 10 3
127.0771 17 6
127.0787 10 3
127.0819 7 2
127.0867 7 2
139.0666 7 2
139.0783 14 5
139.0849 7 2
151.1434 7 2
151.1451 10 3
151.1486 7 2
151.1538 10 3
152.986 10 3
152.9877 7 2
152.9895 24 8
152.9912 31 10
152.993 20 7
152.9947 44 15
152.9964 41 14
152.9982 17 6
152.9999 14 5
153.0017 14 5
153.0034 7 2
153.0069 10 3
153.0174 7 2
155.0663 7 2
155.0681 14 5
155.0698 7 2
155.0716 24 8
155.0733 10 3
155.0751 7 2
155.0768 14 5
161.044 10 3
163.1403 7 2
163.1421 10 3
163.1512 7 2
163.153 7 2
167.0654 14 5
167.0672 14 5
167.069 10 3
167.0709 14 5
167.0745 10 3
167.0763 7 2
167.08 7 2
167.0818 7 2
171.0131 7 2
179.1356 7 2
179.1375 10 3
179.1394 7 2
179.1413 10 3
179.145 7 2
179.1488 14 5
179.1507 7 2
179.1564 7 2
203.173 7 2
203.179 7 2
203.183 10 3
203.1851 7 2
221.1792 7 2
222.9896 17 6
222.9917 20 7
222.9938 24 8
222.9959 68 23
222.998 41 14
223.0001 51 17
223.0022 58 19
223.0043 61 20
223.0064 27 9
223.0085 27 9
223.0106 17 6
223.0127 20 7
223.0148 31 10
223.017 10 3
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240.9868 7 2
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240.9955 31 10
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240.9999 75 25
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241.0065 194 65
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241.0175 245 82
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241.0218 88 29
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256.4411 7 2
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281.2444 41 14
281.2467 44 15
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281.2514 54 18
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281.2562 44 15
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283.2426 41 14
283.245 48 16
283.2474 107 36
283.2497 103 34
283.2521 103 34
283.2545 152 51
283.2569 246 82
283.2592 277 92
283.2616 245 82
283.264 282 94
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283.2687 265 88
283.2711 237 79
283.2735 168 56
283.2759 147 49
283.2782 112 37
283.2806 71 24
283.283 44 15
283.2854 31 10
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297.0175 7 2
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301.2025 7 2
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301.2099 17 6
301.2123 24 8
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301.2173 24 8
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301.2221 17 6
301.2246 44 15
301.2271 14 5
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301.2368 7 2
302.5362 7 2
315.0316 10 3
315.0341 7 2
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315.0392 10 3
315.0417 7 2
315.0467 20 7
315.0492 10 3
315.0542 10 3
315.0567 17 6
315.0617 14 5
315.0692 7 2
319.2001 10 3
319.2026 20 7
319.2051 10 3
319.2076 20 7
319.2101 20 7
319.2126 41 14
319.2152 99 33
319.2177 95 32
319.2202 102 34
319.2227 85 28
319.2253 126 42
319.2278 139 46
319.2303 143 48
319.2328 122 41
319.2354 109 36
319.2379 92 31
319.2404 48 16
319.2429 65 22
319.2454 51 17
319.248 37 12
319.2505 17 6
319.253 10 3
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327.208 10 3
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//
