ACCESSION: MSBNK-RIKEN_IMS-LQA00327
RECORD_TITLE: PI(16:1/11,12-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$NAME: PI(16:1/11,12-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₇O₁₄P
CH$EXACT_MASS: 872.505097
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
CH$IUPAC: InChI=1S/C45H77O14P/c1-3-5-7-9-11-12-13-14-15-16-19-23-27-31-38(46)55-33-35(34-56-60(53,54)59-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)32-28-24-20-17-18-22-26-30-37-36(58-37)29-25-21-10-8-6-4-2/h12-13,17,20-22,25-26,35-37,40-45,48-52H,3-11,14-16,18-19,23-24,27-34H2,1-2H3,(H,53,54)/b13-12-,20-17-,25-21-,26-22-
CH$LINK: INCHIKEY KYGLCKNOYMGHOQ-FRYPXKCYSA-N
CH$LINK: PUBCHEM CID:134745573

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$FOCUSED_ION: PRECURSOR_M/Z 871.4978177
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0000000090-7c0e091cace2fb34f6d1
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  152.994 10 44
  167.1102 10 44
  222.9992 10 44
  223.0034 10 44
  223.0055 10 44
  241.0055 10 44
  241.0077 36 158
  241.0099 20 88
  241.0143 15 66
  241.0165 15 66
  241.0187 15 66
  241.0209 10 44
  241.0231 10 44
  241.0296 10 44
  252.4362 10 44
  253.208 10 44
  253.2102 20 88
  253.2125 10 44
  253.2147 20 88
  253.217 31 136
  253.2192 15 66
  253.2215 36 158
  253.2237 25 110
  319.2166 15 66
  319.2191 15 66
  319.2216 15 66
  319.2241 10 44
  319.2266 15 66
  319.2292 20 88
  319.2317 10 44
  319.2342 10 44
  389.2016 20 88
  389.2072 15 66
  389.21 15 66
  389.2128 15 66
  389.2155 10 44
  389.2184 15 66
  455.2186 10 44
  455.2276 10 44
  551.2423 10 44
  551.2489 15 66
  551.2556 10 44
  551.2589 20 88
  551.2655 25 110
  551.2688 10 44
  551.2721 20 88
  551.2754 10 44
  551.2787 10 44
  551.282 10 44
  551.292 10 44
  797.6174 10 44
  797.6414 15 66
  797.6772 10 44
  871.4409 20 88
  871.4451 15 66
  871.4492 26 114
  871.4534 88 386
  871.4576 88 386
  871.4617 78 342
  871.4659 139 609
  871.47 135 592
  871.4742 130 570
  871.4784 187 819
  871.4825 114 500
  871.4867 182 797
  871.4909 213 933
  871.4951 178 780
  871.4992 166 727
  871.5034 172 754
  871.5076 183 802
  871.5117 136 596
  871.5159 228 999
  871.52 213 933
  871.5242 155 679
  871.5284 144 631
  871.5325 134 587
  871.5367 108 473
  871.5409 82 359
  871.545 56 245
  871.5492 72 315
  871.5533 61 267
  871.5576 31 136
  871.5617 20 88
  871.5659 20 88
  871.57 46 202
  871.5742 15 66
  871.5867 10 44
  871.5909 10 44
  871.595 10 44
  871.5992 10 44
  871.6075 10 44
  872.4742 10 44
  872.4783 10 44
  872.5159 10 44
  872.52 10 44
  872.5367 10 44
//