ACCESSION: MSBNK-Antwerp_Univ-METOX_N108521_02B7
RECORD_TITLE: Phylloquinone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+NH4]+
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 1085

CH$NAME: Phylloquinone
CH$NAME: Vitamin K1
CH$NAME: 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃₁H₄₆O₂
CH$EXACT_MASS: 450.3498
CH$SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O
CH$IUPAC: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
CH$LINK: CAS 84-80-0
CH$LINK: CHEBI 18067
CH$LINK: LIPIDMAPS LMPR02030028
CH$LINK: PUBCHEM CID:5284607
CH$LINK: INCHIKEY MBWXNTAXLNYFJB-NKFFZRIASA-N
CH$LINK: CHEMSPIDER 4447652

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-471
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.239 min
AC$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$FOCUSED_ION: BASE_PEAK 415.212
MS$FOCUSED_ION: PRECURSOR_M/Z 468.3836
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 75307
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$SPLASH: splash10-02t9-0109000000-3561d3255f147692dff1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0842 C6H11+ 1 83.0855 -16.29
  85.0642 C5H9O+ 1 85.0648 -7.11
  102.0921 C5H12NO+ 1 102.0913 7.02
  109.1007 C8H13+ 1 109.1012 -4.09
  123.1178 C9H15+ 1 123.1168 7.96
  311.2937 C20H39O2+ 1 311.2945 -2.36
  312.2969 C20H40O2+ 2 312.3023 -17.26
  325.2153 C22H29O2+ 1 325.2162 -2.68
  328.3219 C20H42NO2+ 1 328.321 2.77
  329.3225 C24H41+ 2 329.3203 6.9
  354.3313 C26H42+ 2 354.3281 8.91
  368.3527 C23H46NO2+ 1 368.3523 1.11
  369.3544 C27H45+ 2 369.3516 7.69
  385.3416 C27H45O+ 2 385.3465 -12.59
  412.3759 C29H48O+ 1 412.37 14.34
  413.3859 C29H49O+ 1 413.3778 19.66
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  83.0842 199 42
  85.0642 717.7 151
  102.0921 837.3 177
  109.1007 147.1 31
  123.1178 430.4 91
  311.2937 2640.8 558
  312.2969 130 27
  325.2153 92.8 19
  328.3219 902.4 190
  329.3225 377.4 79
  354.3313 142.3 30
  368.3527 4721.4 999
  369.3544 524.5 110
  385.3416 51.7 10
  412.3759 132.7 28
  413.3859 121.9 25
//