ACCESSION: MSBNK-RIKEN_IMS-LQA00325
RECORD_TITLE: PI(16:0e/18-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$NAME: PI(16:0e/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₈₁O₁₃P
CH$EXACT_MASS: 860.541482
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C45H81O13P/c1-3-5-6-7-8-9-10-11-16-19-22-25-28-31-34-55-35-38(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)33-30-27-24-21-18-15-13-12-14-17-20-23-26-29-32-37(46)4-2/h13-15,17,21,23-24,26,37-38,40-46,48-52H,3-12,16,18-20,22,25,27-36H2,1-2H3,(H,53,54)/b15-13-,17-14-,24-21-,26-23-
CH$LINK: INCHIKEY QZAPUYRZDNSINH-UHEYSPMXSA-N
CH$LINK: PUBCHEM CID:134762836

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$FOCUSED_ION: PRECURSOR_M/Z 859.5342032
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0001000090-0dd2b99d5455d803512f
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
  78.95605 5 5
  78.9573 5 5
  78.95854 7 7
  78.96228 5 5
  217.1835 5 5
  217.1855 5 5
  217.1897 7 7
  217.1959 5 5
  217.198 5 5
  222.9927 7 7
  223.0011 7 7
  223.0052 5 5
  240.9979 22 22
  241 7 7
  241.0022 7 7
  241.0044 18 18
  241.0066 34 34
  241.0087 30 30
  241.0109 19 19
  241.0131 38 38
  241.0153 16 16
  241.0175 14 14
  241.0196 12 12
  241.0218 17 17
  241.0262 7 7
  261.1755 5 5
  261.1778 7 7
  261.18 7 7
  261.1823 12 12
  261.1845 13 13
  261.1868 12 12
  261.1891 12 12
  261.1913 5 5
  261.1936 7 7
  261.1982 7 7
  275.2384 5 5
  301.2022 5 5
  301.2047 10 10
  301.2071 5 5
  301.2095 7 7
  301.212 7 7
  301.2144 13 13
  301.2168 10 10
  301.2193 13 13
  301.2217 10 10
  301.2242 12 12
  301.2266 7 7
  301.229 5 5
  319.2033 5 5
  319.2083 13 13
  319.2108 14 14
  319.2133 33 33
  319.2158 50 50
  319.2183 33 33
  319.2208 80 80
  319.2233 72 72
  319.2258 118 118
  319.2283 73 73
  319.2308 77 77
  319.2333 62 62
  319.2358 53 53
  319.2384 27 27
  319.2409 21 21
  319.2434 14 14
  319.2459 16 16
  319.2484 7 7
  377.2284 5 5
  377.2311 7 7
  377.2338 28 28
  377.2365 20 20
  377.2393 20 20
  377.242 27 27
  377.2447 48 48
  377.2474 30 30
  377.2502 23 23
  377.2529 22 22
  377.2556 14 14
  377.2583 10 10
  377.261 12 12
  377.2638 5 5
  395.254 10 10
  395.2596 5 5
  395.2763 5 5
  478.9839 5 5
  483.809 5 5
  488.4909 5 5
  489.5703 5 5
  500.0685 5 5
  539.2758 5 5
  539.2823 12 12
  539.2855 5 5
  539.2888 12 12
  539.2921 12 12
  539.2953 18 18
  539.2986 12 12
  539.3018 5 5
  539.3051 7 7
  539.3083 5 5
  539.3116 7 7
  539.3181 5 5
  539.3214 5 5
  557.2884 5 5
  557.2983 7 7
  557.3016 7 7
  557.3049 10 10
  557.3082 7 7
  557.3115 10 10
  557.3182 7 7
  606.2585 5 5
  697.4797 7 7
  697.4835 7 7
  697.4982 5 5
  697.5057 5 5
  712.457 5 5
  772.4713 5 5
  785.5497 5 5
  785.5654 5 5
  785.5733 5 5
  799.4873 5 5
  799.4913 5 5
  799.4952 5 5
  856.7875 5 5
  856.8121 12 12
  856.8162 5 5
  856.8203 7 7
  856.8286 5 5
  856.8326 10 10
  856.8367 7 7
  856.845 5 5
  856.886 5 5
  859.4457 5 5
  859.4539 5 5
  859.4581 7 7
  859.4704 7 7
  859.4745 23 23
  859.4786 15 15
  859.4827 14 14
  859.4868 32 32
  859.491 47 47
  859.4951 59 59
  859.4991 101 101
  859.5033 167 167
  859.5074 195 195
  859.5115 339 339
  859.5156 410 410
  859.5197 586 586
  859.5238 714 714
  859.528 784 784
  859.532 999 999
  859.5362 918 918
  859.5403 940 940
  859.5444 869 869
  859.5485 665 665
  859.5526 508 508
  859.5567 383 383
  859.5609 306 306
  859.5649 198 198
  859.569 160 160
  859.5732 140 140
  859.5773 104 104
  859.5814 54 54
  859.5855 55 55
  859.5896 23 23
  859.5938 25 25
  859.5978 31 31
  859.602 12 12
  859.6102 9 9
  859.7294 5 5
//