MassBank Record: MSBNK-RIKEN_IMS-LQA00108
ACCESSION: MSBNK-RIKEN_IMS-LQA00108
RECORD_TITLE: PC(17:0/9-HODE); 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$NAME: PC(17:0/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H82NO9P
CH$EXACT_MASS: 787.572717
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44(3,4)5)53-43(47)35-31-27-23-25-29-33-40(45)32-28-24-21-13-11-9-7-2/h21,24,28,32,40-41,45H,6-20,22-23,25-27,29-31,33-39H2,1-5H3/b24-21-,32-28+
CH$LINK: INCHIKEY
AFBYJAHNLYKEPA-CRWFHCLESA-N
CH$LINK: PUBCHEM
CID:134717916
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 846.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-00di-0040000910-8af6c4f45d95c7d5c9f8
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
171.1049 20 75
266.1487 20 75
269.2398 31 116
269.2421 61 227
269.2468 71 265
269.2491 61 227
269.2514 61 227
269.2537 20 75
269.256 41 153
269.2583 51 190
269.2607 31 116
269.263 31 116
277.2184 31 116
277.2255 20 75
277.2279 20 75
277.2326 20 75
281.2432 20 75
295.2029 20 75
295.2102 31 116
295.215 51 190
295.2174 31 116
295.2199 61 227
295.2223 102 380
295.2247 82 306
295.2271 112 417
295.2296 82 306
295.232 61 227
295.2344 51 190
295.2368 41 153
295.2393 82 306
295.2417 31 116
306.25 20 75
764.4736 21 78
772.4882 21 78
772.4921 20 75
772.496 21 78
772.5039 41 153
772.5078 41 153
772.5117 31 116
772.5157 82 306
772.5196 72 268
772.5235 82 306
772.5274 238 887
772.5314 165 615
772.5353 73 272
772.5392 175 652
772.5431 114 425
772.5471 113 421
772.551 155 578
772.5549 268 999
772.5588 197 734
772.5627 134 500
772.5667 164 611
772.5706 133 496
772.5745 195 727
772.5784 112 417
772.5823 82 306
772.5862 71 265
772.5902 31 116
772.5941 51 190
772.598 31 116
772.6019 31 116
772.6058 20 75
785.5353 31 116
785.5432 20 75
785.5472 20 75
785.5511 20 75
785.559 20 75
785.563 41 153
785.5788 20 75
785.5828 31 116
846.5248 20 75
846.533 20 75
846.5371 31 116
846.5453 20 75
846.5494 20 75
846.5535 20 75
846.5577 20 75
846.5659 20 75
846.5699 41 153
846.5782 20 75
846.5823 61 227
846.5864 41 153
846.5905 31 116
846.5946 31 116
846.6028 51 190
846.611 20 75
//