ACCESSION: MSBNK-Antwerp_Univ-METOX_P100203_FB57
RECORD_TITLE: GLUTARYLCARNITINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
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 1002

CH$NAME: GLUTARYLCARNITINE
CH$NAME: (3S)-3-[(4-carboxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate
CH$NAME: (3S)-3-(4-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₂H₂₁NO₆
CH$EXACT_MASS: 275.1369
CH$SMILES: C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CCCC(O)=O
CH$IUPAC: InChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)/t9-/m0/s1
CH$LINK: CHEBI 165628
CH$LINK: PUBCHEM CID:53481622
CH$LINK: INCHIKEY NXJAXUYOQLTISD-VIFPVBQESA-N
CH$LINK: CHEMSPIDER 29790019

AC$INSTRUMENT: Agilent 6530 QTOF
AC$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 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.042 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 276.1442
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33446
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 3.4.0

PK$SPLASH: splash10-000i-9000000000-22d3bf7f408a2da1df50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0395 C3H5+ 1 41.0386 23.4
  43.0176 C2H3O+ 1 43.0178 -4.87
  45.033 C2H5O+ 1 45.0335 -11.55
  58.0644 C3H8N+ 1 58.0651 -13.26
  60.081 C3H10N+ 1 60.0808 4.14
  71.1081 C2H15O2+ 1 71.1067 20.47
  84.0794 C2H12O3+ 2 84.0781 15.12
  85.0271 C4H5O2+ 1 85.0284 -15.67
  129.0775 C6H11NO2+ 2 129.0784 -7.34
  144.0925 C11H12+ 1 144.0934 -6.05
  156.0222 C10H4O2+ 1 156.0206 10.68
  156.0473 C10H6NO+ 2 156.0444 18.67
  158.0925 C8H14O3+ 1 158.0937 -8.19
  171.9979 C6H4O6+ 1 172.0002 -13.41
  178.066 C10H10O3+ 1 178.0624 19.75
  188.1007 C9H16O4+ 1 188.1043 -19.32
  206.1189 C12H16NO2+ 2 206.1176 6.6
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  41.0395 170.9 85
  43.0176 202.6 101
  45.033 214.1 107
  58.0644 53.5 26
  60.081 312.5 156
  71.1081 2 1
  84.0794 144.4 72
  85.0271 1991 999
  129.0775 119 59
  144.0925 42.1 21
  156.0222 4.5 2
  156.0473 2 1
  158.0925 58.7 29
  171.9979 6.1 3
  178.066 4.1 2
  188.1007 39 19
  206.1189 26.1 13
//