ACCESSION: MSBNK-RIKEN-PR100012
RECORD_TITLE: 1-Aminocyclopropane-1-carboxylic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: 1-Aminocyclopropane-1-carboxylic acid
CH$NAME: ACPC
CH$NAME: 1-Aminocyclopropanecarboxylic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₄H₇NO₂
CH$EXACT_MASS: 101.04768
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$LINK: KAPPAVIEW KPC00070
CH$LINK: KEGG C01234
CH$LINK: KNAPSACK C00007566
CH$LINK: PUBCHEM CID:535
CH$LINK: INCHIKEY PAJPWUMXBYXFCZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9039577

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 102.05548
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-77275125d96326d211b2
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
56.0514 23.57 75
102.0555 315.5 999
//