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MassBank Record: PR100778

N-Acetylglycine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: PR100778
RECORD_TITLE: N-Acetylglycine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: N-Acetylglycine
CH$NAME: Ac-Gly
CH$NAME: Acetamidoacetic acid
CH$NAME: Acetaminoacetic Acid
CH$NAME: Aceturic acid
CH$NAME: Acetylglycocoll
CH$NAME: Ethanoylaminoethanoic acid
CH$NAME: 2-(Acetylamino)ethanoic Acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C4H7NO3
CH$EXACT_MASS: 117.04259
CH$SMILES: CC(=O)NCC(O)=O
CH$IUPAC: InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
CH$LINK: CAS 543-24-8
CH$LINK: CHEMSPIDER 10507
CH$LINK: PUBCHEM CID:10972
CH$LINK: INCHIKEY OKJIRPAQVSHGFK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2043793

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 116.03479
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-9300000000-fa29c9711fbb33529360
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  72.0464 12.22 135
  74.0261 90.63 999
  116.0348 34.36 379
//

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