ACCESSION: MSBNK-Antwerp_Univ-METOX_N107817_9EE2
RECORD_TITLE: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-938
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.246 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 497959
MS$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$SPLASH: splash10-001i-0000000900-e538e943ee376a095d3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0846 C6H11+ 4 83.0855 -11.74
86.096 C5H12N+ 2 86.0964 -5.16
95.0854 C7H11+ 5 95.0855 -1.15
120.1008 C5H14NO2+ 3 120.1019 -9.1
135.1137 C8H16Na+ 5 135.1144 -5.58
146.9814 C2H5NaO4P+ 5 146.9818 -2.46
149.134 C7H20NP+ 4 149.1328 8.33
151.1474 C11H19+ 5 151.1481 -4.99
163.0134 C3H9NaO4P+ 5 163.0131 1.9
184.0725 C9H12O4+ 8 184.073 -3.01
419.2131 C27H32O2P+ 15 419.2134 -0.82
442.2427 C30H35OP+ 19 442.242 1.66
467.249 C22H38NNaO8+ 17 467.249 -0.01
577.518 C31H73NNaO4P+ 20 577.5169 1.77
599.5015 C33H71NNaO4P+ 19 599.5013 0.37
600.5124 C35H71NO4P+ 18 600.5115 1.51
723.494 C39H73NaO8P+ 7 723.4935 0.72
724.4973 C39H74NaO8P+ 8 724.5014 -5.6
725.4979 C40H72NO8P+ 8 725.499 -1.58
782.5686 C42H82NNaO8P+ 1 782.567 1.97
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
83.0846 214.2 2
86.096 571.8 7
95.0854 88.2 1
120.1008 83.6 1
135.1137 170.2 2
146.9814 1858.5 24
149.134 154 2
151.1474 87.3 1
163.0134 107.5 1
184.0725 117.2 1
419.2131 110.1 1
442.2427 93.9 1
467.249 141 1
577.518 483.8 6
599.5015 2199.6 28
600.5124 164.1 2
723.494 5442.2 71
724.4973 1288.1 16
725.4979 111 1
782.5686 75980.7 999
//
