ACCESSION: MSBNK-RIKEN_IMS-LQA00324
RECORD_TITLE: PI(16:0e/15-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$NAME: PI(16:0e/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₈₁O₁₃P
CH$EXACT_MASS: 860.541482
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C45H81O13P/c1-3-5-7-8-9-10-11-12-13-17-20-23-26-30-34-55-35-38(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)33-29-25-22-19-16-14-15-18-21-24-28-32-37(46)31-27-6-4-2/h14-15,19,21-22,24,28,32,37-38,40-46,48-52H,3-13,16-18,20,23,25-27,29-31,33-36H2,1-2H3,(H,53,54)/b15-14-,22-19-,24-21-,32-28+
CH$LINK: INCHIKEY YLAXEROEJHWVLM-DUOVBLDOSA-N
CH$LINK: PUBCHEM CID:134781609

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$SPLASH: splash10-0a4i-0001000090-cd3ddffec2a7b45c3ac1
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
  153.8793 6 10
  153.8863 6 10
  175.1384 6 10
  175.1421 12 19
  175.1458 6 10
  175.1477 6 10
  175.1495 12 19
  175.1755 6 10
  181.0792 6 10
  181.1 6 10
  219.1225 6 10
  219.1246 6 10
  219.1308 6 10
  219.1329 12 19
  219.1349 24 38
  219.137 6 10
  219.1391 18 29
  219.1412 6 10
  219.1432 6 10
  219.1453 18 29
  240.9979 6 10
  241.0001 6 10
  241.0023 12 19
  241.0044 6 10
  241.0066 33 53
  241.0088 12 19
  241.011 30 48
  241.0132 33 53
  241.0153 18 29
  241.0175 12 19
  241.0197 6 10
  241.0219 18 29
  257.215 6 10
  257.2173 6 10
  257.224 12 19
  257.2263 6 10
  257.2285 6 10
  257.2308 18 29
  301.2023 12 19
  301.2047 6 10
  301.2072 6 10
  301.212 24 38
  301.2144 30 48
  301.2169 30 48
  301.2193 18 29
  301.2217 18 29
  301.2242 12 19
  301.2315 6 10
  319.2033 6 10
  319.2058 6 10
  319.2108 12 19
  319.2133 12 19
  319.2159 18 29
  319.2209 30 48
  319.2234 44 70
  319.2259 47 75
  319.2284 33 53
  319.2309 41 65
  319.2334 18 29
  319.2359 24 38
  319.2384 18 29
  319.2409 12 19
  319.2434 12 19
  319.2484 6 10
  319.2509 6 10
  343.9774 6 10
  343.9801 12 19
  343.9827 6 10
  343.9879 6 10
  343.9957 6 10
  343.9983 6 10
  377.2257 6 10
  377.2311 18 29
  377.2339 12 19
  377.2366 24 38
  377.2393 24 38
  377.242 24 38
  377.2448 30 48
  377.2475 24 38
  377.2502 18 29
  377.2529 6 10
  377.2556 6 10
  377.2584 6 10
  377.2611 6 10
  377.2747 6 10
  377.2774 6 10
  390.9993 12 19
  395.2568 6 10
  395.2708 6 10
  395.2847 6 10
  473.5022 12 19
  484.3892 6 10
  484.3923 6 10
  484.3985 6 10
  484.5374 6 10
  484.5498 6 10
  501.013 6 10
  501.0161 6 10
  522.0397 6 10
  522.0429 6 10
  539.2758 6 10
  539.2823 18 29
  539.2856 6 10
  539.2889 6 10
  539.2921 12 19
  539.2986 6 10
  539.3019 6 10
  539.3084 12 19
  539.3116 6 10
  543.7864 6 10
  543.7962 6 10
  543.806 6 10
  557.3017 18 29
  557.305 6 10
  557.3083 6 10
  557.3116 12 19
  557.3182 6 10
  557.3215 6 10
  557.3348 6 10
  697.4427 6 10
  697.4576 6 10
  697.4687 6 10
  697.4909 6 10
  697.502 6 10
  777.426 6 10
  777.4377 6 10
  777.4572 12 19
  785.5183 12 19
  785.5302 6 10
  785.5341 12 19
  785.5419 6 10
  785.5537 12 19
  785.5577 12 19
  785.5616 12 19
  785.5695 6 10
  785.5773 12 19
  785.5812 6 10
  785.5891 6 10
  799.4398 6 10
  799.4556 6 10
  856.7958 6 10
  856.8122 12 19
  856.8245 6 10
  856.8286 6 10
  856.8409 6 10
  856.882 6 10
  856.9107 6 10
  858.4264 6 10
  858.4305 6 10
  858.4592 6 10
  858.5784 12 19
  859.4252 6 10
  859.4705 6 10
  859.4745 6 10
  859.4786 12 19
  859.4828 24 38
  859.4869 34 54
  859.491 24 38
  859.4951 78 124
  859.4992 64 102
  859.5034 116 185
  859.5074 137 219
  859.5115 223 356
  859.5157 196 313
  859.5198 368 587
  859.5239 482 769
  859.528 592 945
  859.5321 456 728
  859.5363 626 999
  859.5403 467 745
  859.5444 405 646
  859.5486 360 575
  859.5527 323 515
  859.5568 224 357
  859.5609 179 286
  859.565 140 223
  859.5692 114 182
  859.5732 54 86
  859.5773 75 120
  859.5815 74 118
  859.5856 24 38
  859.5897 24 38
  859.5938 24 38
  859.602 12 19
  859.6144 12 19
  859.6267 6 10
  859.6843 6 10
  860.0503 6 10
  860.1079 6 10
  860.7044 6 10
  860.7538 6 10
  864.3416 6 10
  864.3828 6 10
//