ACCESSION: MSBNK-Antwerp_Univ-METOX_N108523_D7C8
RECORD_TITLE: Phylloquinone; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-955
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min
AC$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 415.2127
MS$FOCUSED_ION: PRECURSOR_M/Z 468.3836
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 41173
MS$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$SPLASH: splash10-0w29-9706000000-600f3a5370ba2b380242
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0638 C4H8N+ 1 70.0651 -18.46
71.0859 C5H11+ 1 71.0855 4.58
72.0436 C3H6NO+ 1 72.0444 -11.66
81.0697 C6H9+ 1 81.0699 -2.01
83.0855 C6H11+ 1 83.0855 -0.02
84.0807 C5H10N+ 1 84.0808 -0.66
85.0646 C5H9O+ 1 85.0648 -2.36
85.1023 C6H13+ 1 85.1012 13.67
88.0775 C4H10NO+ 1 88.0757 20.5
95.0858 C7H11+ 1 95.0855 3.04
97.0992 C7H13+ 1 97.1012 -20.42
102.0914 C5H12NO+ 1 102.0913 0.62
109.1001 C8H13+ 1 109.1012 -10.2
121.0996 C9H13+ 1 121.1012 -13.07
128.1068 C7H14NO+ 1 128.107 -1.34
159.0793 C11H11O+ 1 159.0804 -7.19
163.1447 C12H19+ 1 163.1481 -21.22
311.2951 C20H39O2+ 1 311.2945 1.92
312.2986 C20H40O2+ 1 312.3023 -11.83
368.35 C23H46NO2+ 2 368.3523 -6.14
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
70.0638 70.7 20
71.0859 372.8 109
72.0436 35.1 10
81.0697 542.9 159
83.0855 235 69
84.0807 965.4 283
85.0646 1509.8 444
85.1023 144.2 42
88.0775 32 9
95.0858 395.1 116
97.0992 148.7 43
102.0914 3396.8 999
109.1001 108.2 31
121.0996 56.2 16
128.1068 136.7 40
159.0793 37.5 11
163.1447 199.6 58
311.2951 2624.1 771
312.2986 250.7 73
368.35 242.2 71
//
