MassBank Record: MSBNK-RIKEN_IMS-LQA00373
ACCESSION: MSBNK-RIKEN_IMS-LQA00373
RECORD_TITLE: PI(19:0/18-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$NAME: PI(19:0/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C48H85O14P
CH$EXACT_MASS: 916.567697
CH$SMILES: CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C48H85O14P/c1-3-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-35-41(50)59-37-40(38-60-63(57,58)62-48-46(55)44(53)43(52)45(54)47(48)56)61-42(51)36-33-30-27-24-21-18-15-14-16-19-22-25-28-31-34-39(49)4-2/h15-16,18-19,24-25,27-28,39-40,43-49,52-56H,3-14,17,20-23,26,29-38H2,1-2H3,(H,57,58)/b18-15-,19-16-,27-24-,28-25-
CH$LINK: INCHIKEY
GTGJWENWFXZMDB-DAGXNVNYSA-N
CH$LINK: PUBCHEM
CID:134733620
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 915.5604179
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0064110009-a4b8e8b92275fa3aeb5f
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
152.9901 12 156
152.9919 12 156
152.9971 12 156
152.9988 12 156
153.0005 12 156
217.1897 12 156
217.2 24 311
240.9999 12 156
241.0043 24 311
241.0065 24 311
241.0108 24 311
241.0152 24 311
261.1753 12 156
261.1798 12 156
261.1821 12 156
261.1866 12 156
261.1889 12 156
281.2411 12 156
281.2434 24 311
281.2528 12 156
297.269 12 156
297.2715 48 623
297.2739 24 311
297.2763 24 311
297.2787 36 467
297.2811 24 311
297.2835 24 311
297.2859 36 467
297.2884 12 156
297.2908 24 311
297.2932 36 467
319.2027 12 156
319.2102 12 156
319.2177 24 311
319.2202 12 156
319.2227 60 778
319.2253 12 156
319.2278 36 467
319.2303 60 778
319.2328 62 804
319.2353 36 467
319.2378 36 467
319.2453 12 156
433.2663 12 156
433.2809 12 156
451.2633 12 156
451.2782 12 156
451.2961 12 156
455.2196 12 156
455.2256 12 156
455.2346 12 156
595.2968 12 156
595.3071 12 156
595.3139 24 311
595.3173 36 467
595.331 12 156
595.3378 12 156
808.5347 12 156
808.5386 12 156
808.5586 12 156
915.5098 12 156
915.5182 24 311
915.5225 24 311
915.5267 12 156
915.531 24 311
915.5352 24 311
915.5395 36 467
915.5437 48 623
915.548 60 778
915.5522 24 311
915.5565 71 921
915.5607 36 467
915.5649 77 999
915.5692 36 467
915.5734 36 467
915.5777 48 623
915.5819 60 778
915.5862 24 311
915.5904 12 156
915.5947 48 623
915.5989 36 467
915.6031 12 156
//