ACCESSION: MSBNK-Keio_Univ-KO000095
RECORD_TITLE: 1-Aminocyclopropane-1-carboxylic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A047

CH$NAME: 1-Aminocyclopropane-1-carboxylate
CH$NAME: 1-Aminocyclopropane-1-carboxylic acid
CH$COMPOUND_CLASS: Natural Product
CH$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$LINK: CHEBI 30526
CH$LINK: KEGG C01234
CH$LINK: NIKKAJI J83.133F
CH$LINK: PUBCHEM SID:4455
CH$LINK: INCHIKEY PAJPWUMXBYXFCZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9039577

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 100
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000000000-bd4a1c4cd402aa288a76
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  54.000 39604.0 44
  81.900 19802.0 22
  99.900 891090.0 999
//