ACCESSION: MSBNK-RIKEN_IMS-LQA00310
RECORD_TITLE: PI(16:0/12-HEPE); 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$NAME: PI(16:0/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₇O₁₄P
CH$EXACT_MASS: 872.505097
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H77O14P/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/h6,8,18-19,21-23,26-27,31,36-37,40-46,49-53H,3-5,7,9-17,20,24-25,28-30,32-35H2,1-2H3,(H,54,55)/b8-6-,21-18-,23-19-,26-22-,31-27+
CH$LINK: INCHIKEY VJKIZWMSJFYGTI-STUHMGNBSA-N
CH$LINK: PUBCHEM CID:134773254

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$SPLASH: splash10-00di-0000000090-89071cb7d9c10e5f4970
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
  78.95943 10 19
  179.1051 10 19
  179.107 15 28
  179.1089 15 28
  179.1127 15 28
  201.1705 10 19
  208.0954 10 19
  208.1035 10 19
  208.1116 10 19
  208.1177 10 19
  223.004 10 19
  223.0103 15 28
  240.9973 10 19
  241.0017 20 38
  241.0039 31 59
  241.0061 56 106
  241.0083 41 78
  241.0105 36 68
  241.0127 46 87
  241.0149 46 87
  241.0171 36 68
  241.0193 31 59
  241.0258 10 19
  241.0302 10 19
  255.2062 10 19
  255.213 20 38
  255.2153 15 28
  255.2198 31 59
  255.222 15 28
  255.2243 25 47
  255.2265 36 68
  255.2288 20 38
  255.231 41 78
  255.2333 56 106
  255.2355 56 106
  255.2378 15 28
  255.24 10 19
  255.2423 20 38
  255.2446 15 28
  255.2468 10 19
  273.2119 10 19
  297.0243 15 28
  297.0365 10 19
  297.0413 15 28
  297.0681 10 19
  299.1998 10 19
  315.0536 10 19
  317.196 10 19
  317.1985 36 68
  317.201 20 38
  317.2036 31 59
  317.2061 41 78
  317.2086 25 47
  317.2111 25 47
  317.2136 61 116
  317.2161 36 68
  317.2186 20 38
  317.2211 36 68
  317.2237 20 38
  317.2262 20 38
  317.2287 20 38
  317.2312 10 19
  317.2362 15 28
  391.2089 15 28
  391.2117 15 28
  391.2145 15 28
  391.2173 20 38
  391.2229 15 28
  391.2285 15 28
  391.234 10 19
  391.2368 31 59
  453.2043 10 19
  453.2133 10 19
  453.2283 15 28
  553.252 10 19
  553.262 10 19
  553.2653 31 59
  553.2686 15 28
  553.272 10 19
  553.2753 10 19
  553.2786 15 28
  553.2819 15 28
  553.2852 15 28
  553.2886 10 19
  553.2952 20 38
  553.3018 10 19
  553.3051 10 19
  553.3118 10 19
  571.2747 10 19
  571.2916 15 28
  571.295 10 19
  571.3118 10 19
  615.2394 10 19
  615.2534 15 28
  615.257 15 28
  615.2604 25 47
  615.278 10 19
  615.2849 10 19
  719.3811 10 19
  868.7482 10 19
  868.7648 10 19
  868.7772 10 19
  871.3951 10 19
  871.4076 10 19
  871.4118 10 19
  871.4201 15 28
  871.4285 26 49
  871.4326 31 59
  871.4368 58 110
  871.4409 104 197
  871.4451 53 100
  871.4493 151 286
  871.4534 180 341
  871.4576 192 364
  871.4617 154 292
  871.4659 246 466
  871.4701 243 461
  871.4742 242 459
  871.4784 336 637
  871.4826 309 586
  871.4868 434 823
  871.4909 451 855
  871.4951 391 741
  871.4993 504 955
  871.5034 511 969
  871.5076 428 811
  871.5118 527 999
  871.5159 483 916
  871.5201 370 701
  871.5242 353 669
  871.5284 310 588
  871.5326 239 453
  871.5367 212 402
  871.5409 238 451
  871.545 232 440
  871.5493 153 290
  871.5534 88 167
  871.5576 82 155
  871.5617 59 112
  871.5659 54 102
  871.5701 55 104
  871.5742 12 23
  871.5784 10 19
  871.5826 17 32
  871.5867 12 23
  871.595 10 19
  871.5992 17 32
  872.4867 15 28
  872.4909 10 19
  872.4951 10 19
  872.5034 15 28
  872.5076 15 28
  872.5117 25 47
  872.5242 20 38
  872.5325 10 19
  872.5367 15 28
  874.7387 10 19
//