ACCESSION: MSBNK-RIKEN_IMS-LQA00354
RECORD_TITLE: PI(18:0e/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$NAME: PI(18:0e/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₇H₈₅O₁₃P
CH$EXACT_MASS: 888.572782
CH$SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C47H85O13P/c1-3-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36-57-37-40(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)35-32-29-26-23-20-17-14-13-16-19-22-25-28-31-34-39(48)4-2/h14,16-17,19,23,25-26,28,39-40,42-48,50-54H,3-13,15,18,20-22,24,27,29-38H2,1-2H3,(H,55,56)/b17-14-,19-16-,26-23-,28-25-
CH$LINK: INCHIKEY VUYYJRNODWFNJB-ZWLJMJSGSA-N
CH$LINK: PUBCHEM CID:134774433

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$FOCUSED_ION: PRECURSOR_M/Z 887.5655033
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0001000090-b67a876706ddfa62ae73
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  132.2577 20 14
  217.1967 31 22
  217.203 20 14
  240.999 31 22
  241.0012 20 14
  241.0034 51 36
  241.0055 61 43
  241.0077 41 29
  241.0099 82 58
  241.0121 163 116
  241.0143 51 36
  241.0165 102 72
  241.0187 82 58
  241.0318 41 29
  261.1705 20 14
  261.1774 31 22
  261.1819 51 36
  261.1842 31 22
  261.1865 31 22
  261.1888 51 36
  261.1934 31 22
  261.1956 31 22
  283.263 20 14
  301.2065 31 22
  301.2113 20 14
  301.2138 20 14
  301.2162 41 29
  301.2187 31 22
  301.2211 20 14
  317.2056 20 14
  318.2267 21 15
  319.2066 20 14
  319.2091 61 43
  319.2116 41 29
  319.2142 51 36
  319.2167 205 146
  319.2192 102 72
  319.2217 256 182
  319.2242 256 182
  319.2267 185 131
  319.2293 286 203
  319.2318 196 139
  319.2343 135 96
  319.2368 174 124
  319.2394 93 66
  319.2419 92 65
  319.2444 61 43
  319.2495 21 15
  320.2309 31 22
  405.25 20 14
  405.2556 41 29
  405.2585 20 14
  405.2613 41 29
  405.2642 20 14
  405.267 31 22
  405.2698 61 43
  405.2727 51 36
  405.2755 51 36
  405.2784 92 65
  405.2812 102 72
  405.2841 41 29
  405.2869 82 58
  405.2897 71 50
  405.2926 41 29
  405.2954 31 22
  405.2982 31 22
  405.3153 20 14
  567.2958 20 14
  567.3025 20 14
  567.3193 20 14
  567.3361 61 43
  567.3394 31 22
  567.3495 20 14
  567.3596 31 22
  567.3663 20 14
  567.3898 20 14
  585.3152 20 14
  585.3255 20 14
  585.3323 31 22
  585.3392 31 22
  585.346 41 29
  585.3494 41 29
  585.3528 20 14
  813.5693 20 14
  884.7715 20 14
  884.8008 20 14
  887.4554 22 16
  887.4848 31 22
  887.489 41 29
  887.51 12 9
  887.5142 102 72
  887.5184 161 114
  887.5226 160 114
  887.5268 229 163
  887.531 423 300
  887.5352 402 285
  887.5394 688 488
  887.5436 562 399
  887.5479 847 601
  887.5521 879 624
  887.5562 943 670
  887.5604 1115 792
  887.5646 1061 753
  887.5688 1143 812
  887.5731 922 655
  887.5773 1407 999
  887.5815 1290 916
  887.5856 1011 718
  887.5898 973 691
  887.5941 1096 778
  887.5983 842 598
  887.6025 810 575
  887.6067 838 595
  887.6109 460 327
  887.6151 557 395
  887.6193 322 229
  887.6235 235 167
  887.6277 204 145
  887.6319 152 108
  887.6361 118 84
  887.6403 61 43
  887.6445 35 25
  887.6487 24 17
  887.6529 36 26
  887.6571 59 42
  887.6613 24 17
  887.6655 23 16
  887.6697 22 16
  888.5233 20 14
  888.5569 31 22
  888.5612 82 58
  888.5654 61 43
  888.5696 20 14
  888.5738 61 43
  888.578 31 22
  888.5822 31 22
  888.5864 82 58
  888.5906 61 43
  888.5948 31 22
  888.6032 20 14
  888.6074 41 29
  888.6116 31 22
  888.6158 51 36
  888.6201 20 14
  888.6243 31 22
  888.6411 20 14
//