ACCESSION: MSBNK-Antwerp_Univ-METOX_P103905_EF88
RECORD_TITLE: SARCOSINE; LC-ESI-QTOF; MS2; CE: 20eV; 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 1039

CH$NAME: SARCOSINE
CH$NAME: 2-(methylamino)acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃H₇NO₂
CH$EXACT_MASS: 89.04768
CH$SMILES: CNCC(O)=O
CH$IUPAC: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
CH$LINK: CAS 107-97-1
CH$LINK: CHEBI 15611
CH$LINK: KEGG C00213
CH$LINK: PUBCHEM CID:1088
CH$LINK: INCHIKEY FSYKKLYZXJSNPZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1057
CH$LINK: COMPTOX DTXSID1047025

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-964
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.285 min
AC$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 90.055
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 137113
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$SPLASH: splash10-0006-9000000000-9d94075cbf5706901fed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.033 C2H4N+ 1 42.0338 -19.14
  44.0498 C2H6N+ 1 44.0495 7.95
  59.013 C2H3O2+ 1 59.0128 3.71
  90.0547 C3H8NO2+ 1 90.055 -3.24
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  42.033 232 12
  44.0498 18293 999
  59.013 21.7 1
  90.0547 71.9 3
//