ACCESSION: MSBNK-RIKEN_IMS-LQA00330
RECORD_TITLE: PI(17:0/15-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$NAME: PI(17:0/15-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₉O₁₄P
CH$EXACT_MASS: 886.520747
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CC
CH$IUPAC: InChI=1S/C46H79O14P/c1-3-5-7-9-10-11-12-13-14-15-19-22-25-29-33-39(48)57-35-38(36-58-61(55,56)60-46-44(53)42(51)41(50)43(52)45(46)54)59-40(49)34-30-26-23-20-17-16-18-21-24-28-32-37(47)31-27-8-6-4-2/h6,8,16,18,20,23-24,27-28,31,37-38,41-47,50-54H,3-5,7,9-15,17,19,21-22,25-26,29-30,32-36H2,1-2H3,(H,55,56)/b8-6-,18-16-,23-20-,28-24-,31-27+
CH$LINK: INCHIKEY ZHPOXIRXNWYFHZ-ULZSAYCTSA-N
CH$LINK: PUBCHEM CID:134784132

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$FOCUSED_ION: PRECURSOR_M/Z 885.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0010000090-7e5e677265c24f00d01a
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  163.1473 10 26
  219.1334 10 26
  219.1355 10 26
  219.1376 10 26
  219.1396 10 26
  219.1417 20 53
  219.1459 10 26
  219.1522 10 26
  222.9976 10 26
  223.0018 10 26
  223.006 10 26
  240.9995 20 53
  241.0017 10 26
  241.0039 10 26
  241.0061 15 40
  241.0083 41 108
  241.0105 10 26
  241.0127 31 82
  241.0149 31 82
  241.017 20 53
  241.0192 36 95
  241.0214 10 26
  241.0258 10 26
  247.134 10 26
  247.1362 10 26
  255.2085 10 26
  255.2107 10 26
  255.213 10 26
  255.2152 10 26
  255.2198 20 53
  259.0184 10 26
  259.0252 15 40
  269.2267 10 26
  269.2337 10 26
  269.236 10 26
  269.2407 36 95
  269.243 20 53
  269.2453 41 108
  269.2476 10 26
  269.2522 15 40
  269.2545 20 53
  269.2569 20 53
  269.2615 10 26
  269.2638 15 40
  297.0438 10 26
  299.1925 10 26
  299.1949 10 26
  299.1974 20 53
  299.1998 15 40
  299.2023 15 40
  299.2047 10 26
  299.2096 10 26
  299.2218 10 26
  315.0561 10 26
  317.1935 10 26
  317.196 10 26
  317.1985 31 82
  317.2011 10 26
  317.2036 10 26
  317.2061 36 95
  317.2086 25 66
  317.2111 20 53
  317.2136 15 40
  317.2161 51 134
  317.2187 36 95
  317.2212 15 40
  317.2237 15 40
  317.2262 10 26
  319.2272 10 26
  405.2361 20 53
  405.2389 15 40
  405.2418 10 26
  405.2446 15 40
  405.2474 15 40
  423.232 10 26
  567.2756 10 26
  567.2891 10 26
  567.2958 15 40
  567.2991 25 66
  567.3058 10 26
  567.3226 15 40
  585.2777 10 26
  585.2879 20 53
  585.3016 15 40
  585.3118 10 26
  615.2607 10 26
  615.2712 10 26
  615.2747 10 26
  733.364 10 26
  733.3945 15 40
  885.434 10 26
  885.4424 20 53
  885.4466 20 53
  885.4507 15 40
  885.455 36 95
  885.4592 25 66
  885.4634 77 203
  885.4676 104 274
  885.4717 58 153
  885.476 135 356
  885.4802 121 319
  885.4844 154 406
  885.4885 131 345
  885.4927 164 432
  885.4969 218 575
  885.5012 280 738
  885.5054 360 949
  885.5095 353 930
  885.5137 356 938
  885.5179 358 944
  885.5222 379 999
  885.5264 374 986
  885.5305 316 833
  885.5347 263 693
  885.5389 300 791
  885.5432 310 817
  885.5473 224 590
  885.5515 224 590
  885.5557 187 493
  885.5599 186 490
  885.5641 90 237
  885.5684 95 250
  885.5725 48 127
  885.5767 69 182
  885.5809 54 142
  885.5851 53 140
  885.5893 32 84
  885.5935 17 45
  885.5977 22 58
  885.6019 25 66
  885.6145 15 40
  886.5175 15 40
  886.5217 15 40
//