ACCESSION: MSBNK-Antwerp_Univ-METOX_N107817_2347
RECORD_TITLE: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1078
CH$NAME: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine
CH$NAME: 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C42H82NO8P
CH$EXACT_MASS: 759.5778
CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O
CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
CH$LINK: CAS
59491-62-2
CH$LINK: CHEBI
74667
CH$LINK: LIPIDMAPS
LMGP01010884
CH$LINK: PUBCHEM
CID:24778933
CH$LINK: INCHIKEY
RRVPPYNAZJRZFR-VYOBOKEXSA-N
CH$LINK: CHEMSPIDER
24766764
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1019
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.243 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 760.5878
MS$FOCUSED_ION: PRECURSOR_M/Z 782.567
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 231962
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-0002-5900030000-7e7215bf7452cd72f75f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0481 C4H7O+ 3 71.0491 -14.47
71.0853 C5H11+ 2 71.0855 -3.26
72.0921 C3H13Na+ 3 72.0909 16.1
79.0542 C6H7+ 2 79.0542 0.22
81.0688 C6H9+ 4 81.0699 -12.83
83.0497 CH10NOP+ 2 83.0495 3.06
83.0853 C6H11+ 3 83.0855 -2.73
84.0898 C4H13Na+ 2 84.0909 -13.25
85.0637 C5H9O+ 3 85.0648 -13.18
86.0966 C5H12N+ 1 86.0964 2.2
87.1004 C2H15O3+ 3 87.1016 -13.33
88.1971 CH29OP+ 1 88.1951 23.31
91.054 C7H7+ 5 91.0542 -2.38
93.0679 CH13NNaP+ 5 93.0678 1.21
93.1159 C4H15NO+ 1 93.1148 11.49
95.0851 C7H11+ 5 95.0855 -4.38
97.0637 H13NNaOP+ 4 97.0627 9.89
97.1003 C7H13+ 5 97.1012 -9.42
107.0832 CH16O3P+ 5 107.0832 0.52
109.1011 C8H13+ 5 109.1012 -1.02
111.0783 CH15NNaOP+ 5 111.0783 0.01
111.1167 C8H15+ 5 111.1168 -1.41
121.1009 C9H13+ 5 121.1012 -2.69
122.105 H20NaO3P+ 5 122.1042 6.15
123.1184 C5H18NP+ 3 123.1171 10.51
124.1205 H22NaO3P+ 5 124.1199 5.26
125.0011 C3H5NNaOP+ 5 125.0001 7.99
135.1162 C10H15+ 5 135.1168 -4.88
137.1313 C4H21NNaP+ 5 137.1304 6.8
139.1502 CH24NaO5+ 3 139.1516 -10.28
146.9815 C2H5NaO4P+ 5 146.9818 -2.09
148.3013 C8H38N+ 1 148.2999 9.85
148.9857 CH5NNaO4P+ 6 148.9848 5.57
149.1323 C11H17+ 6 149.1325 -1.49
151.1485 C7H22NP+ 6 151.1484 0.52
151.3434 C5H45NO2+ 4 151.3445 -6.92
155.1398 C8H20NaO+ 7 155.1406 -5.1
163.1514 C3H24NaO5+ 6 163.1516 -1.36
165.1595 C3H27NaO3P+ 5 165.159 3.2
166.1659 C4H24NO5+ 7 166.1649 5.76
169.1574 C5H25NNaOP+ 6 169.1566 4.93
170.5442 C3H73NOP+ 5 170.5424 10.35
179.1773 C7H27NNaP+ 6 179.1773 -0.11
184.0747 C12H10NO+ 8 184.0757 -5.25
195.1783 H31NNaO6P+ 8 195.1781 1.03
239.2396 C7H36NaO6+ 11 239.2404 -3.27
240.245 C12H35NOP+ 11 240.2451 -0.34
247.2381 C9H37NaO3P+ 11 247.2373 3.51
265.2536 C14H36NOP+ 11 265.2529 2.64
307.2623 C20H35O2+ 13 307.2632 -2.79
398.2747 C18H40NO8+ 16 398.2748 -0.47
419.2532 C19H41NaO6P+ 18 419.2533 -0.33
420.1049 C21H19NNaO7+ 18 420.1054 -1.22
441.2366 C22H35NO8+ 18 441.2357 2.09
442.479 C16H70NNaO7P+ 14 442.4782 1.82
445.2772 C21H42NaO8+ 19 445.2772 0.07
467.2488 C22H38NNaO8+ 18 467.249 -0.41
478.3296 C24H49NO6P+ 17 478.3292 0.75
504.3436 C30H48O6+ 18 504.3445 -1.95
526.3268 C26H50NNaO6P+ 19 526.3268 -0.01
537.5503 C34H75NaP+ 22 537.5499 0.88
577.5207 C40H67NO+ 19 577.5217 -1.83
578.5304 C40H68NO+ 18 578.5295 1.55
580.2688 C36H38NO6+ 19 580.2694 -1
599.502 C33H71NNaO4P+ 20 599.5013 1.24
600.5047 C30H74NaO7P+ 19 600.5064 -2.83
601.1756 C35H31NaO6P+ 20 601.175 0.89
723.4958 C41H72O8P+ 7 723.4959 -0.19
782.567 C42H82NNaO8P+ 1 782.567 0.02
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
71.0481 53 2
71.0853 982.3 42
72.0921 119 5
79.0542 53.8 2
81.0688 1706.8 73
83.0497 78.3 3
83.0853 1501.2 64
84.0898 108.2 4
85.0637 90 3
86.0966 8762.3 379
87.1004 59 2
88.1971 65 2
91.054 131.1 5
93.0679 161.8 7
93.1159 108.6 4
95.0851 1234.5 53
97.0637 92.2 3
97.1003 681.2 29
107.0832 259.6 11
109.1011 1465.9 63
111.0783 99.3 4
111.1167 131.4 5
121.1009 566.4 24
122.105 80 3
123.1184 307.5 13
124.1205 63.5 2
125.0011 55.4 2
135.1162 487.5 21
137.1313 27.9 1
139.1502 47.4 2
146.9815 23079.6 999
148.3013 54.9 2
148.9857 148.5 6
149.1323 472.6 20
151.1485 293.8 12
151.3434 36.1 1
155.1398 99.5 4
163.1514 98 4
165.1595 101.1 4
166.1659 102.7 4
169.1574 40.2 1
170.5442 28.9 1
179.1773 56.3 2
184.0747 70.7 3
195.1783 50.2 2
239.2396 213.1 9
240.245 49.8 2
247.2381 140.3 6
265.2536 569.2 24
307.2623 169.7 7
398.2747 88.7 3
419.2532 73.8 3
420.1049 86.3 3
441.2366 830.4 35
442.479 34 1
445.2772 41.1 1
467.2488 147.2 6
478.3296 120.2 5
504.3436 41.8 1
526.3268 81 3
537.5503 47.4 2
577.5207 4952 214
578.5304 551.4 23
580.2688 32.5 1
599.502 4925.4 213
600.5047 681.3 29
601.1756 43 1
723.4958 324.1 14
782.567 47 2
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