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MassBank Record: MSBNK-Antwerp_Univ-METOX_N107617_CC60

1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-METOX_N107617_CC60
RECORD_TITLE: 1-hexadecanoyl-2-(9Z-octadecenoyl)-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.211 min
AC$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$FOCUSED_ION: BASE_PEAK 760.5872
MS$FOCUSED_ION: PRECURSOR_M/Z 782.567
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 248517
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$SPLASH: splash10-001i-0100020900-6efacaf9d13abc5a7b18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0858 CH14NP+ 2 71.0858 -1.23
  81.0705 C2H12NP+ 2 81.0702 4.22
  83.0827 C4H12Na+ 2 83.0831 -5.44
  86.0967 C5H12N+ 1 86.0964 2.74
  93.0666 C5H10Na+ 3 93.0675 -9.02
  95.0843 CH15NNaP+ 5 95.0834 9.28
  97.0993 CH17NNaP+ 5 97.0991 2.73
  109.4754 C2H62Na+ 3 109.4744 9.66
  111.1154 C2H19NNaP+ 5 111.1147 5.94
  127.0765 C3H14NO2P+ 2 127.0757 6.54
  133.0825 C4H14NaO3+ 2 133.0835 -7.41
  146.9822 C2H5NaO4P+ 5 146.9818 3.26
  184.0724 C9H12O4+ 8 184.073 -3.06
  195.1751 C9H26NOP+ 7 195.1747 2.26
  219.4661 C7H65NaOP+ 7 219.4665 -1.95
  239.2377 C12H34NOP+ 11 239.2373 1.92
  250.2025 C11H32NaO2P+ 7 250.2032 -2.86
  265.3979 C7H55NO7+ 11 265.3973 2.33
  307.2597 C18H36NaO2+ 12 307.2608 -3.34
  344.0127 C26H2NO+ 11 344.0131 -1.1
  357.0617 C14H16NO8P+ 16 357.0608 2.56
  375.1046 C29H13N+ 15 375.1043 0.8
  393.3023 C27H39NO+ 11 393.3026 -0.79
  419.306 C24H45NaO2P+ 15 419.3049 2.6
  431.0797 C27H13NO5+ 20 431.0788 1.95
  467.2583 C33H34NNa+ 19 467.2583 -0.13
  468.0428 C29H11NO4P+ 12 468.042 1.62
  479.2881 C26H41NO7+ 19 479.2878 0.71
  491.3729 C30H51O5+ 19 491.3731 -0.44
  500.3052 C31H44NNaOP+ 15 500.3053 -0.23
  504.3442 C30H48O6+ 18 504.3445 -0.62
  523.4754 C36H61NO+ 17 523.4748 1.14
  526.2512 C33H37NO3P+ 22 526.2506 1.28
  526.3242 C35H45NOP+ 17 526.3233 1.59
  526.3987 C32H55NaO4+ 16 526.3993 -1.01
  527.3294 C33H47NNaOP+ 16 527.3287 1.15
  577.5197 C33H72NO4P+ 17 577.5193 0.6
  578.52 C37H71O2P+ 19 578.5186 2.36
  584.9482 C37NO6P+ 7 584.9458 4.2
  599.5023 C33H71NNaO4P+ 20 599.5013 1.66
  600.5045 C39H69O2P+ 19 600.503 2.56
  723.4945 C39H73NaO8P+ 7 723.4935 1.35
  724.4961 C40H71NO8P+ 8 724.4912 6.75
  729.5427 C41H78O8P+ 7 729.5429 -0.19
  782.5686 C42H82NNaO8P+ 1 782.567 1.95
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  71.0858 32.8 1
  81.0705 65.5 2
  83.0827 116.7 5
  86.0967 2376 106
  93.0666 36.1 1
  95.0843 54.2 2
  97.0993 181.2 8
  109.4754 38.1 1
  111.1154 85 3
  127.0765 111.5 4
  133.0825 71.7 3
  146.9822 4019.6 179
  184.0724 216.9 9
  195.1751 69.3 3
  219.4661 39.8 1
  239.2377 283 12
  250.2025 22.5 1
  265.3979 41.6 1
  307.2597 105.3 4
  344.0127 27.6 1
  357.0617 97.2 4
  375.1046 57.1 2
  393.3023 44.1 1
  419.306 80.4 3
  431.0797 90.6 4
  467.2583 28.6 1
  468.0428 50 2
  479.2881 107.3 4
  491.3729 41.3 1
  500.3052 88.8 3
  504.3442 57.2 2
  523.4754 24 1
  526.2512 58.8 2
  526.3242 352 15
  526.3987 27.1 1
  527.3294 66.4 2
  577.5197 1205.5 53
  578.52 269.3 12
  584.9482 39 1
  599.5023 6539.4 292
  600.5045 960.1 42
  723.4945 9638.3 431
  724.4961 1460 65
  729.5427 53 2
  782.5686 22319.4 999
//

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