MassBank Record: MSBNK-RIKEN_IMS-LQA00103
ACCESSION: MSBNK-RIKEN_IMS-LQA00103
RECORD_TITLE: PC(16:1e/18-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$NAME: PC(16:1e/18-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H78NO8P
CH$EXACT_MASS: 779.546502
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C44H78NO8P/c1-6-8-9-10-11-12-13-14-19-22-25-28-31-34-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-42(46)7-2/h16-18,20,24,26-27,29,32,34-35,38,42-43,46H,6-15,19,21-23,25,28,30-31,33,36-37,39-41H2,1-5H3/b18-16-,20-17-,27-24-,29-26-,35-32+,38-34-
CH$LINK: INCHIKEY
YBOSYVPZRIDFAY-OHJHQJSBSA-N
CH$LINK: PUBCHEM
CID:134780654
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 838.560358
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-03di-0011100900-d74f8cf64d664924c54c
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
78.96304 31 90
215.1748 31 90
215.1789 20 58
224.0652 20 58
255.1998 20 58
255.2065 20 58
255.2088 20 58
255.211 20 58
255.2133 20 58
255.2155 51 147
255.22 31 90
259.1641 20 58
259.1686 20 58
259.1709 31 90
259.18 20 58
273.2308 20 58
273.2332 20 58
299.188 31 90
299.1905 20 58
299.1929 51 147
299.1953 61 176
299.1978 41 118
299.2002 51 147
299.2026 20 58
299.2051 20 58
299.2075 31 90
299.21 31 90
299.2124 41 118
299.2148 20 58
315.1918 20 58
317.1889 31 90
317.1939 31 90
317.1965 31 90
317.199 41 118
317.2015 61 176
317.204 31 90
317.2065 82 237
317.209 133 384
317.2115 51 147
317.2141 92 266
317.2166 92 266
317.2191 61 176
317.2216 61 176
317.2241 31 90
317.2266 61 176
317.2291 41 118
329.2068 20 58
375.2344 20 58
375.2426 20 58
446.311 31 90
446.314 20 58
446.3169 20 58
450.5298 20 58
464.29 31 90
464.2961 20 58
464.2991 31 90
464.3022 20 58
464.3052 61 176
464.3082 41 118
464.3112 71 205
464.3143 41 118
464.3174 31 90
464.3204 61 176
464.3234 51 147
464.3264 61 176
464.3295 20 58
464.3326 31 90
464.3447 20 58
464.3477 20 58
466.3414 20 58
693.4183 20 58
693.4629 21 61
764.4667 20 58
764.4745 51 147
764.4784 31 90
764.4823 41 118
764.4861 93 269
764.4901 124 358
764.494 146 422
764.4979 157 453
764.5018 167 482
764.5057 231 667
764.5096 210 606
764.5135 262 756
764.5174 346 999
764.5213 295 852
764.5252 210 606
764.5291 295 852
764.533 307 886
764.5369 317 915
764.5408 317 915
764.5447 243 702
764.5486 201 580
764.5525 169 488
764.5564 159 459
764.5603 116 335
764.5642 95 274
764.5681 41 118
764.572 61 176
764.5759 62 179
764.5798 21 61
764.5876 20 58
765.5242 20 58
765.532 20 58
778.5164 20 58
778.5439 41 118
778.5479 41 118
778.5518 41 118
778.5637 31 90
778.5676 20 58
838.5259 20 58
838.5341 31 90
838.5709 20 58
838.575 20 58
838.5791 71 205
838.5954 20 58
838.5995 20 58
//