MassBank Record: PR100488

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1-Aminocyclopropane-1-carboxylic acid; 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: PR100488
RECORD_TITLE: 1-Aminocyclopropane-1-carboxylic acid; 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$NAME: acpc
CH$NAME: 1-Aminocyclopropanecarboxylic acid
CH$NAME: 1-Aminocyclopropane-1-carboxylic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C4H7NO2
CH$EXACT_MASS: 101.0476799999999997226041159592568874359130859375
CH$SMILES: OC(=O)C(N)(C1)C1
CH$IUPAC: InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
CH$LINK: CAS 22059-21-8
CH$LINK: CHEMSPIDER 520
CH$LINK: COMPTOX DTXSID9039577
CH$LINK: INCHIKEY PAJPWUMXBYXFCZ-UHFFFAOYSA-N
CH$LINK: KAPPAVIEW KPC00070
CH$LINK: KEGG C01234
CH$LINK: KNAPSACK C00007566
CH$LINK: PUBCHEM CID:535

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 CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 100.03988
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-1900000000-a1d7dde23e88cd41768a
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  99.9251 4.714 131
  100.0399 36.04 999
//