ACCESSION: MSBNK-RIKEN_IMS-LQA00323
RECORD_TITLE: PI(16:0e/12-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$NAME: PI(16:0e/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₈₁O₁₃P
CH$EXACT_MASS: 860.541482
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C45H81O13P/c1-3-5-7-9-11-12-13-14-15-16-19-22-26-30-34-55-35-38(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)33-29-25-21-18-17-20-24-28-32-37(46)31-27-23-10-8-6-4-2/h18,20-21,23-24,27-28,32,37-38,40-46,48-52H,3-17,19,22,25-26,29-31,33-36H2,1-2H3,(H,53,54)/b21-18-,24-20-,27-23-,32-28+
CH$LINK: INCHIKEY AXRMQFCSJXRFJJ-QQGSTFQISA-N
CH$LINK: PUBCHEM CID:134719912

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$SPLASH: splash10-0a4i-0000000090-d23dbcf3485209fb7b93
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  179.1048 6 33
  179.1086 6 33
  179.1123 6 33
  241.0001 6 33
  241.0067 6 33
  241.0088 15 83
  241.011 6 33
  241.0132 6 33
  301.2097 6 33
  319.211 6 33
  319.216 9 50
  319.2185 18 99
  319.221 12 66
  319.2235 19 105
  319.226 23 127
  319.2285 17 94
  319.231 23 127
  319.2361 6 33
  319.2386 12 66
  319.2411 6 33
  377.2341 6 33
  377.2395 9 50
  377.2422 6 33
  377.245 6 33
  377.2477 6 33
  377.2504 6 33
  377.2586 6 33
  539.2894 6 33
  539.2926 6 33
  539.2991 15 83
  557.2955 6 33
  557.3154 6 33
  757.5181 6 33
  785.5231 6 33
  785.5271 6 33
  785.5389 6 33
  785.5428 15 83
  785.5468 12 66
  785.5507 12 66
  785.5546 9 50
  785.5585 6 33
  785.5625 6 33
  785.5664 9 50
  785.5743 6 33
  785.5782 6 33
  859.4714 9 50
  859.4797 9 50
  859.4838 6 33
  859.4879 9 50
  859.492 21 116
  859.4962 23 127
  859.5002 27 149
  859.5043 40 221
  859.5085 66 364
  859.5126 89 491
  859.5167 115 635
  859.5208 134 740
  859.5249 127 701
  859.529 143 789
  859.5331 172 949
  859.5372 181 999
  859.5414 151 833
  859.5455 150 828
  859.5496 127 701
  859.5537 110 607
  859.5578 84 464
  859.5619 53 293
  859.566 36 199
  859.5701 26 144
  859.5743 33 182
  859.5784 21 116
  859.5825 19 105
  859.5866 6 33
  859.5907 12 66
  859.5948 15 83
  859.5989 15 83
  859.603 6 33
  859.6072 9 50
//