MassBank Record: MSBNK-RIKEN_IMS-LQA00070
ACCESSION: MSBNK-RIKEN_IMS-LQA00070
RECORD_TITLE: PC(16:0e/7-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$NAME: PC(16:0e/7-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H82NO8P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-31-33-37-44(48)36-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,31-33,36,44-45,48H,6-8,10,12-14,16,18-20,22,24-26,28,30,34-35,37-43H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,33-31-,36-32+
CH$LINK: INCHIKEY
BRCPTBXXJSIHAE-QIJCGPBQSA-N
CH$LINK: PUBCHEM
CID:134722050
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: splash10-0006-0000000900-4d01edb85c5db3609f2c
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
113.0618 20 30
141.0487 20 30
141.0504 20 30
141.0554 20 30
141.0571 20 30
201.1586 20 30
201.1606 20 30
201.1626 31 46
201.1646 41 61
201.1666 31 46
245.1837 20 30
281.2106 31 46
281.213 31 46
281.2154 31 46
281.2177 61 91
281.2201 31 46
281.2224 41 61
281.2248 31 46
281.2272 51 76
281.2296 41 61
281.2319 51 76
281.2343 61 91
281.2367 61 91
281.239 41 61
281.2414 31 46
281.2509 20 30
325.2067 20 30
325.2093 20 30
325.2118 20 30
325.2144 20 30
325.2169 31 46
325.222 20 30
343.1991 20 30
343.2069 20 30
343.2122 31 46
343.2148 41 61
343.2174 71 106
343.22 112 166
343.2226 82 122
343.2253 71 106
343.2279 82 122
343.2305 71 106
343.2331 61 91
343.2357 41 61
343.2383 82 122
343.2409 31 46
343.2435 20 30
343.2488 20 30
377.2422 20 30
448.303 20 30
448.312 20 30
448.315 41 61
448.318 20 30
448.3239 31 46
448.3329 20 30
466.3064 31 46
466.3094 51 76
466.3125 41 61
466.3186 51 76
466.3216 31 46
466.3247 61 91
466.3277 71 106
466.3307 92 137
466.3338 92 137
466.3399 71 106
466.343 51 76
466.346 82 122
466.3643 20 30
705.5057 21 31
721.4666 20 30
747.5064 20 30
792.476 21 31
792.4879 72 107
792.4919 62 92
792.4958 61 91
792.4999 94 140
792.5038 52 77
792.5078 73 109
792.5118 162 241
792.5157 130 193
792.5197 217 323
792.5237 218 324
792.5276 153 227
792.5316 418 621
792.5356 364 541
792.5396 419 623
792.5436 407 605
792.5475 571 849
792.5515 528 785
792.5555 639 950
792.5594 663 986
792.5634 672 999
792.5674 648 963
792.5714 582 865
792.5753 374 556
792.5793 383 569
792.5833 242 360
792.5872 307 456
792.5912 198 294
792.5952 132 196
792.5992 155 230
792.6031 109 162
792.6071 132 196
792.6111 133 198
792.6151 44 65
792.619 11 16
792.6309 11 16
792.6349 21 31
792.6508 11 16
793.5369 20 30
793.5449 31 46
793.5528 31 46
793.5568 31 46
793.5607 20 30
793.5727 20 30
793.5886 20 30
793.5925 31 46
806.5592 20 30
807.5292 20 30
866.5189 20 30
866.5272 20 30
866.5396 20 30
866.5479 31 46
866.5521 31 46
866.5562 31 46
866.5645 41 61
866.5687 31 46
866.5728 20 30
866.5811 41 61
866.5853 31 46
866.5894 41 61
866.5936 51 76
866.5978 20 30
866.6019 31 46
866.6102 31 46
866.6144 31 46
866.6185 20 30
866.6227 41 61
866.6393 20 30
866.6767 20 30
867.5242 20 30
867.5284 20 30
867.5409 20 30
867.545 41 61
867.5533 20 30
867.5825 20 30
867.624 20 30
//