MassBank Record: MSBNK-RIKEN_IMS-LQA00124
ACCESSION: MSBNK-RIKEN_IMS-LQA00124
RECORD_TITLE: PC(18:0e/20-HDoHE); 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$NAME: PC(18:0e/20-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C48H86NO8P
CH$EXACT_MASS: 835.609102
CH$SMILES: CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C48H86NO8P/c1-6-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-39-46(50)7-2/h16-17,21-22,24-25,30-31,33-34,36,39,46-47,50H,6-15,18-20,23,26-29,32,35,37-38,40-45H2,1-5H3/b17-16-,24-21-,25-22-,33-30-,34-31-,39-36+
CH$LINK: INCHIKEY
SBFFLGNGOBXBJT-ULIYVOJGSA-N
CH$LINK: PUBCHEM
CID:134765938
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 894.6229582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-00di-0001000090-a9e8892c657d5c41e8ce
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
216.9875 12 40
216.9896 12 40
216.9999 12 40
217.0061 12 40
241.1877 12 40
241.1964 12 40
241.1986 12 40
241.203 12 40
281.2113 12 40
281.2137 12 40
281.216 12 40
281.2184 12 40
281.2207 24 80
281.2231 12 40
281.2254 12 40
281.2278 24 80
281.2301 24 80
285.1741 12 40
285.1836 12 40
285.1859 12 40
285.1931 12 40
287.2003 12 40
287.2051 12 40
299.2343 24 80
299.244 12 40
325.2005 12 40
325.2081 12 40
325.2106 48 161
325.2132 24 80
325.2233 12 40
325.2258 12 40
325.2309 24 80
343.2058 12 40
343.211 12 40
343.2137 36 121
343.2188 36 121
343.2214 24 80
343.224 48 161
343.2266 24 80
343.2292 36 121
343.2318 12 40
343.2344 70 235
343.2396 12 40
453.93 12 40
453.9359 12 40
464.7723 24 80
469.2277 12 40
469.2368 12 40
476.324 12 40
476.3485 24 80
494.3088 12 40
494.3555 12 40
494.3587 24 80
494.3618 24 80
494.368 12 40
494.3711 36 121
494.3774 12 40
749.5066 12 40
749.5104 12 40
749.5181 24 80
749.5258 12 40
749.5335 12 40
749.5374 12 40
749.5412 24 80
775.4848 12 40
775.5004 12 40
775.5043 12 40
775.5161 12 40
817.9712 12 40
817.9792 12 40
817.9913 12 40
818.0193 12 40
820.5203 12 40
820.5404 24 80
820.5444 36 121
820.5485 36 121
820.5525 48 161
820.5565 36 121
820.5605 84 282
820.5645 62 208
820.5685 122 409
820.5726 109 365
820.5766 178 597
820.5806 298 999
820.5846 276 925
820.5886 288 965
820.5927 207 694
820.5967 256 858
820.6007 166 556
820.6047 207 694
820.6087 59 198
820.6127 93 312
820.6168 67 225
820.6208 12 40
820.6248 24 80
820.6288 65 218
820.6328 12 40
820.6368 12 40
820.6409 24 80
820.6449 12 40
820.6931 12 40
833.5765 12 40
833.613 12 40
834.577 12 40
834.5811 36 121
834.5851 12 40
834.5892 12 40
834.6094 12 40
834.6135 12 40
834.6176 12 40
835.5335 12 40
835.5376 12 40
835.5497 12 40
835.5538 12 40
835.5741 12 40
835.5903 12 40
881.5022 12 40
881.5063 12 40
881.523 12 40
894.4457 12 40
894.5086 24 80
894.5128 24 80
894.5505 12 40
894.5799 12 40
894.5841 12 40
894.5883 24 80
894.5925 12 40
894.5967 12 40
894.6009 12 40
894.605 36 121
894.6093 48 161
894.6135 36 121
894.6177 36 121
894.6218 87 292
894.626 60 201
894.6302 12 40
894.6345 80 268
894.6386 36 121
894.6428 60 201
894.6512 12 40
894.668 12 40
894.689 12 40
//