ACCESSION: MSBNK-Antwerp_Univ-METOX_N107617_2347
RECORD_TITLE: 1-hexadecanoyl-2-(9Z-octadecenoyl)-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 1076
CH$NAME: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
CH$NAME: 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C42H82NO8P
CH$EXACT_MASS: 759.5778
CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
CH$LINK: CAS
70778-75-5
CH$LINK: CHEBI
73001
CH$LINK: LIPIDMAPS
LMGP01010005
CH$LINK: PUBCHEM
CID:5497103
CH$LINK: INCHIKEY
WTJKGGKOPKCXLL-VYOBOKEXSA-N
CH$LINK: CHEMSPIDER
4593686
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1006
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.208 min
AC$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 760.5873
MS$FOCUSED_ION: PRECURSOR_M/Z 782.567
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 207840
MS$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$SPLASH: splash10-0002-4900030000-f42bae45249b23ea4ff1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0839 C3H12Na+ 2 71.0831 11.03
72.0894 C3H13Na+ 1 72.0909 -21.33
81.0697 C6H9+ 3 81.0699 -2.24
83.0856 C6H11+ 2 83.0855 0.31
86.0967 C5H12N+ 1 86.0964 3.05
87.097 H16NaO3+ 1 87.0992 -24.83
91.1239 C2H20OP+ 2 91.1246 -8.41
95.0472 H11NNaOP+ 4 95.047 1.71
95.0848 C7H11+ 5 95.0855 -7.64
97.1007 C7H13+ 5 97.1012 -4.75
107.0858 C4H14NP+ 5 107.0858 -0.72
109.1011 C8H13+ 5 109.1012 -0.25
109.1767 CH26NaO3+ 1 109.1774 -6.12
110.1035 H16NO5+ 1 110.1023 11.15
111.0826 C3H14NOP+ 2 111.0808 16.22
111.1157 C2H19NNaP+ 5 111.1147 8.27
121.1009 C9H13+ 5 121.1012 -2.16
123.117 C9H15+ 5 123.1168 1.1
127.2276 H34NO3P+ 4 127.2271 4.11
135.116 C10H15+ 5 135.1168 -5.98
137.1297 C8H18Na+ 6 137.1301 -2.39
143.1473 H24NaO6+ 3 143.1465 5.28
146.9818 C2H5NaO4P+ 5 146.9818 0.35
149.1325 C11H17+ 6 149.1325 0.17
163.1464 C6H23NNaP+ 6 163.146 2.28
165.1654 C8H24NP+ 6 165.1641 7.73
169.1933 C6H29NNaP+ 6 169.193 1.84
184.0717 C3H16NNaO4P+ 8 184.0709 4.29
187.0123 C5H9NaO4P+ 6 187.0131 -4.35
191.1811 C10H26NP+ 11 191.1797 7.39
193.0805 C2H19NaO6P+ 7 193.0811 -3.47
197.1921 C4H30NaO6+ 10 197.1935 -6.88
205.1946 C15H25+ 9 205.1951 -2.09
221.2279 H39NaO8P+ 12 221.2275 1.8
224.0622 C18H8+ 10 224.0621 0.5
239.2353 C10H35NNaOP+ 9 239.2348 1.72
247.242 C18H31+ 11 247.242 -0.17
254.1663 C18H22O+ 9 254.1665 -0.88
265.2537 C14H36NOP+ 11 265.2529 2.84
268.9966 C12H7NaO4P+ 8 268.9974 -2.94
283.0493 C14H13NaO3P+ 13 283.0495 -0.61
293.2846 C16H40NOP+ 11 293.2842 1.32
321.2778 C21H37O2+ 13 321.2788 -3.08
326.9668 C13H5NaO7P+ 7 326.9665 0.97
332.417 C10H62NaO6P+ 13 332.4176 -1.79
342.0207 C22H8NaOP+ 14 342.0205 0.55
343.0032 C19H6NO4P+ 10 343.0029 0.89
345.0064 C22H3NO4+ 9 345.0057 2.14
355.0684 C18H13NO7+ 14 355.0687 -0.75
359.0674 C23H12NaO3+ 15 359.0679 -1.27
415.2191 C28H32OP+ 18 415.2185 1.41
419.2592 C24H38NO3P+ 18 419.2584 1.93
420.2612 C19H42NaO6P+ 17 420.2611 0.3
436.0758 C33H10NO+ 14 436.0757 0.19
439.1954 C23H30NNaO6+ 16 439.1965 -2.63
439.9311 C23NNaO6P+ 1 439.9355 -10.14
441.2373 C21H39NaO6P+ 19 441.2376 -0.74
445.2723 C24H41NNaO3P+ 18 445.2716 1.58
467.253 C23H41NaO6P+ 21 467.2533 -0.62
467.3436 C31H48OP+ 18 467.3437 -0.17
478.3264 C26H47NaO6+ 17 478.3265 -0.24
495.2593 C27H38NNaO6+ 17 495.2591 0.43
505.3371 C27H48NNaO6+ 16 505.3374 -0.56
577.5189 C37H69O4+ 17 577.519 -0.21
578.526 C37H70O4+ 20 578.5269 -1.5
599.5003 C37H68NaO4+ 19 599.501 -1.16
600.5017 C37H70NaO2P+ 21 600.5006 1.84
723.4914 C39H73NaO8P+ 7 723.4935 -2.88
724.4997 C39H74NaO8P+ 7 724.5014 -2.22
745.3604 C41H57NNaO8P+ 1 745.3714 -14.82
745.4054 C42H61NNaO7P+ 1 745.4078 -3.21
782.5665 C42H82NNaO8P+ 1 782.567 -0.64
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
71.0839 594.4 29
72.0894 149.1 7
81.0697 1824.8 89
83.0856 762 37
86.0967 7199.1 353
87.097 146.3 7
91.1239 65.7 3
95.0472 87.3 4
95.0848 1647.3 80
97.1007 808.2 39
107.0858 169.6 8
109.1011 1052.3 51
109.1767 54.7 2
110.1035 105 5
111.0826 56.7 2
111.1157 186.7 9
121.1009 384 18
123.117 387.4 19
127.2276 27 1
135.116 234.9 11
137.1297 109.1 5
143.1473 78.7 3
146.9818 20357.2 999
149.1325 344.1 16
163.1464 96 4
165.1654 52.8 2
169.1933 93.9 4
184.0717 345.1 16
187.0123 99.1 4
191.1811 124.7 6
193.0805 44.3 2
197.1921 46.6 2
205.1946 180.9 8
221.2279 44.6 2
224.0622 203.9 10
239.2353 330.9 16
247.242 289 14
254.1663 84.9 4
265.2537 352 17
268.9966 57.9 2
283.0493 28.8 1
293.2846 134 6
321.2778 89.3 4
326.9668 237 11
332.417 32.5 1
342.0207 66.4 3
343.0032 36.7 1
345.0064 58 2
355.0684 68.9 3
359.0674 26.5 1
415.2191 117.3 5
419.2592 230.2 11
420.2612 50.9 2
436.0758 28 1
439.1954 41.4 2
439.9311 39.3 1
441.2373 447.4 21
445.2723 67.1 3
467.253 515.9 25
467.3436 35.2 1
478.3264 69.1 3
495.2593 50.5 2
505.3371 77 3
577.5189 5086.7 249
578.526 285.1 13
599.5003 4402 216
600.5017 592.3 29
723.4914 310.4 15
724.4997 96.1 4
745.3604 56 2
745.4054 29 1
782.5665 125.1 6
//
