MassBank Record: MSBNK-RIKEN_IMS-LQA00311
ACCESSION: MSBNK-RIKEN_IMS-LQA00311
RECORD_TITLE: PI(16:0/12-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$NAME: PI(16:0/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C45H79O14P
CH$EXACT_MASS: 874.520747
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C45H79O14P/c1-3-5-7-9-11-12-13-14-15-16-20-24-28-32-38(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)33-29-25-21-18-17-19-23-27-31-36(46)30-26-22-10-8-6-4-2/h18-19,21-23,26-27,31,36-37,40-46,49-53H,3-17,20,24-25,28-30,32-35H2,1-2H3,(H,54,55)/b21-18-,23-19-,26-22-,31-27+
CH$LINK: INCHIKEY
FFCURKDFZLAMNP-DSQURPFTSA-N
CH$LINK: PUBCHEM
CID:134729256
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 873.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0000000090-0f6d0fd870705d70fed5
PK$NUM_PEAK: 572
PK$PEAK: m/z int. rel.int.
76.11802 6 2
76.12047 6 2
78.95718 6 2
78.95843 12 5
110.904 6 2
110.9113 6 2
135.1178 6 2
135.1227 6 2
135.1259 6 2
139.1118 6 2
139.1134 12 5
152.9828 6 2
152.9845 6 2
152.9863 6 2
152.988 6 2
152.9915 12 5
152.9949 24 9
152.9967 12 5
152.9984 18 7
153.0001 12 5
153.0019 6 2
153.0053 6 2
163.1058 6 2
163.1112 12 5
163.1147 6 2
179.0878 6 2
179.0935 6 2
179.0954 6 2
179.0972 18 7
179.101 12 5
179.1029 12 5
179.1047 18 7
179.1066 32 12
179.1085 18 7
179.1104 18 7
179.1122 18 7
179.1141 12 5
179.116 6 2
181.1207 6 2
181.1225 6 2
203.1758 6 2
203.1778 6 2
203.1798 6 2
207.109 12 5
208.0972 6 2
208.1012 12 5
208.1053 6 2
208.1073 6 2
208.1093 18 7
208.1113 12 5
208.1134 6 2
208.1174 6 2
208.1235 6 2
208.1255 6 2
222.9864 6 2
222.9927 6 2
222.9948 12 5
222.9969 6 2
222.999 12 5
223.0011 30 11
223.0031 6 2
223.0052 24 9
223.0073 12 5
223.0094 18 7
223.0115 6 2
240.9935 12 5
240.9957 12 5
240.9979 12 5
241 24 9
241.0022 24 9
241.0044 49 18
241.0066 62 23
241.0088 96 36
241.0109 77 29
241.0131 63 24
241.0153 73 27
241.0175 42 16
241.0197 63 24
241.0218 30 11
241.024 6 2
241.0262 12 5
254.4221 6 2
254.44 6 2
255.2192 12 5
255.2214 30 11
255.2237 24 9
255.2259 55 21
255.2281 35 13
255.2304 48 18
255.2326 65 24
255.2349 43 16
255.2371 30 11
255.2393 6 2
255.2416 6 2
255.2506 6 2
256.2285 6 2
256.2352 6 2
256.2532 6 2
257.2127 6 2
257.2173 12 5
257.2217 12 5
257.224 12 5
257.2262 18 7
257.2285 6 2
257.233 6 2
257.2352 6 2
257.2375 6 2
257.251 6 2
257.2667 6 2
259.0041 6 2
259.0109 6 2
259.0176 6 2
259.0199 6 2
259.0222 6 2
259.0267 6 2
259.0312 6 2
273.2201 6 2
273.2433 6 2
275.2314 6 2
275.2593 6 2
297.0253 12 5
297.0277 12 5
297.0302 6 2
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297.035 18 7
297.0374 24 9
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297.0423 18 7
297.0447 6 2
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301.2023 6 2
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301.2169 30 11
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301.2461 6 2
315.0324 6 2
315.0399 6 2
315.0424 6 2
315.0448 6 2
315.0473 6 2
315.0548 6 2
315.0573 6 2
315.0673 6 2
319.1758 6 2
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319.2034 6 2
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319.2084 6 2
319.2109 12 5
319.2134 24 9
319.2159 34 13
319.2184 66 25
319.2209 117 44
319.2234 96 36
319.2259 124 47
319.2284 82 31
319.2309 69 26
319.2334 59 22
319.2359 34 13
319.2385 49 18
319.2409 33 12
319.2435 18 7
319.246 18 7
319.2485 6 2
335.2056 6 2
335.2108 12 5
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335.2185 6 2
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335.2262 12 5
335.2287 6 2
336.2155 12 5
336.2233 6 2
336.2284 6 2
371.0027 6 2
371.0568 6 2
371.073 6 2
377.2421 6 2
377.2503 6 2
391.2075 6 2
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391.213 18 7
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391.2186 40 15
391.2213 43 16
391.2241 46 17
391.2269 88 33
391.2296 44 17
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391.2352 33 12
391.238 6 2
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391.2519 6 2
409.2196 6 2
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455.1913 6 2
455.2003 6 2
455.2063 12 5
455.2093 12 5
455.2123 18 7
455.2153 33 12
455.2183 12 5
455.2213 24 9
455.2243 12 5
455.2273 18 7
455.2303 6 2
455.2332 6 2
455.2362 6 2
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455.2572 6 2
465.2588 6 2
465.2769 6 2
475.9961 6 2
476.0205 6 2
476.0328 6 2
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480.3112 6 2
480.3235 6 2
480.8246 6 2
480.8431 6 2
480.8461 6 2
480.9046 6 2
481.1753 6 2
481.2337 6 2
481.2553 6 2
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481.3076 6 2
482.3019 6 2
482.305 6 2
485.1337 6 2
485.1368 6 2
488.9749 6 2
488.9935 6 2
490.2349 6 2
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493.3452 6 2
493.3951 6 2
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494.4548 6 2
494.4579 6 2
495.0601 12 5
500.3824 6 2
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501.6131 6 2
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553.3161 6 2
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571.3116 6 2
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873.4998 1360 512
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873.5081 2192 825
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//
