MassBank Record: MSBNK-RIKEN_IMS-LQA00156
ACCESSION: MSBNK-RIKEN_IMS-LQA00156
RECORD_TITLE: PC(18:1e/8-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$NAME: PC(18:1e/8-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H82NO8P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-29-33-37-44(48)36-32-28-26-24-17-15-13-11-9-7-2/h9,11,15,17,26,28-29,32-33,35-36,40,44-45,48H,6-8,10,12-14,16,18-25,27,30-31,34,37-39,41-43H2,1-5H3/b11-9-,17-15-,28-26-,33-29-,36-32+,40-35-
CH$LINK: INCHIKEY
CPHSPOUQKLVKAX-NIPXIKOBSA-N
CH$LINK: PUBCHEM
CID:134724702
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 866.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0006-0000000910-b0a7b1d9a366ad0487d8
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
155.0693 20 164
255.2171 20 164
255.2261 20 164
299.1945 20 164
299.2042 31 254
299.2067 20 164
317.2056 31 254
317.2106 31 254
317.2181 41 336
317.2206 31 254
492.3325 20 164
492.3544 31 254
792.5004 20 164
792.5043 20 164
792.5083 20 164
792.5162 20 164
792.5242 92 753
792.5281 51 418
792.5321 71 581
792.5361 102 835
792.5401 92 753
792.5441 41 336
792.548 92 753
792.552 82 671
792.556 51 418
792.5599 92 753
792.5639 92 753
792.5679 82 671
792.5718 82 671
792.5758 61 500
792.5798 122 999
792.5837 71 581
792.5878 41 336
792.5917 41 336
792.5957 51 418
792.5997 61 500
792.6076 41 336
807.5297 20 164
866.5195 20 164
866.5236 20 164
866.5278 31 254
866.5361 20 164
866.5486 20 164
866.5693 20 164
866.5776 20 164
866.5818 20 164
866.5859 20 164
866.5942 31 254
//