ACCESSION: MSBNK-Antwerp_Univ-METOX_N107817_CC60
RECORD_TITLE: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1246
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.244 min
AC$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$FOCUSED_ION: BASE_PEAK 760.5869
MS$FOCUSED_ION: PRECURSOR_M/Z 782.567
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 293644
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$SPLASH: splash10-001i-0100020900-fd036859ae8a25bf5516
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0722 C4H9N+ 2 71.073 -9.96
  79.0519 C4H8Na+ 2 79.0518 0.43
  85.1027 C2H16NP+ 2 85.1015 13.96
  86.0963 C5H12N+ 1 86.0964 -1.98
  87.0986 H16NaO3+ 1 87.0992 -5.94
  93.0702 C3H12NP+ 2 93.0702 -0.15
  95.0868 C3H14NP+ 2 95.0858 9.9
  98.1142 H18O5+ 2 98.1149 -7.11
  101.0957 C6H13O+ 4 101.0961 -3.83
  107.0791 H13NO5+ 1 107.0788 2.29
  109.1002 C8H13+ 5 109.1012 -9.01
  135.1132 CH21NaO3P+ 5 135.1121 8.63
  146.9819 C2H5NaO4P+ 5 146.9818 0.58
  175.1161 C3H20NaO6+ 7 175.1152 5.02
  177.1603 C11H22Na+ 7 177.1614 -6.21
  184.0675 H18NaO7P+ 5 184.0682 -4.01
  225.0553 C10H12NO3P+ 13 225.0549 1.54
  265.2516 C18H33O+ 9 265.2526 -3.58
  285.0244 C12H8NNaO6+ 10 285.0244 0.01
  305.9501 C17NaO3P+ 5 305.9477 7.78
  375.0954 C18H17NO8+ 16 375.0949 1.44
  398.2297 C21H34O7+ 13 398.2299 -0.59
  407.3091 C16H49NaO7P+ 14 407.3108 -4.12
  441.2342 C30H34OP+ 18 441.2342 0.01
  441.2827 C18H45NNaO7P+ 15 441.2826 0.3
  467.2514 C24H37NO8+ 20 467.2514 0.1
  467.9348 C24NNaO7P+ 4 467.9305 9.35
  500.3067 C37H40O+ 16 500.3074 -1.37
  501.2182 C36H30NaO+ 18 501.2189 -1.34
  504.3398 C33H47NOP+ 17 504.339 1.61
  537.4971 C30H67NO6+ 20 537.4963 1.45
  565.0606 C36H15NaO4P+ 18 565.06 1.03
  577.5188 C37H69O4+ 17 577.519 -0.4
  578.5204 C28H76NaO7P+ 18 578.5221 -2.99
  599.5014 C33H71NNaO4P+ 19 599.5013 0.23
  600.5039 C39H69O2P+ 19 600.503 1.53
  601.5131 C30H75NaO7P+ 19 601.5143 -1.96
  605.1139 C38H22O6P+ 18 605.1149 -1.58
  707.3413 C41H50NNaO8+ 6 707.3429 -2.18
  723.4939 C39H73NaO8P+ 7 723.4935 0.56
  724.4994 C39H74NaO8P+ 7 724.5014 -2.74
  725.5631 C40H81NNaO6P+ 6 725.5694 -8.67
  782.5679 C42H82NNaO8P+ 1 782.567 1.06
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  71.0722 203.5 7
  79.0519 55.1 2
  85.1027 172.6 6
  86.0963 2157.4 80
  87.0986 230.9 8
  93.0702 159.5 5
  95.0868 57 2
  98.1142 44.4 1
  101.0957 174.8 6
  107.0791 106 3
  109.1002 168.3 6
  135.1132 74 2
  146.9819 6425.9 240
  175.1161 180.4 6
  177.1603 32.2 1
  184.0675 125.5 4
  225.0553 159.1 5
  265.2516 212.1 7
  285.0244 82.5 3
  305.9501 28.3 1
  375.0954 36.3 1
  398.2297 54.2 2
  407.3091 71 2
  441.2342 280.6 10
  441.2827 60.6 2
  467.2514 192.4 7
  467.9348 47.9 1
  500.3067 82.4 3
  501.2182 71 2
  504.3398 44.1 1
  537.4971 46.1 1
  565.0606 36 1
  577.5188 2540.7 95
  578.5204 279 10
  599.5014 6767.4 253
  600.5039 1284.3 48
  601.5131 33.9 1
  605.1139 32.8 1
  707.3413 37.5 1
  723.4939 9652.5 361
  724.4994 2302.9 86
  725.5631 33.1 1
  782.5679 26667.6 999
//