ACCESSION: MSBNK-RIKEN_ReSpect-PS002504
RECORD_TITLE: 1-Aminocyclopropanecarboxylic acid, 1-Aminocyclopropane-1-carboxylic acid, ACPC; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, A3903.
COMMENT: PRIMe compound in-house ID 25
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 1-Aminocyclopropanecarboxylic acid
CH$NAME: 1-Aminocyclopropane-1-carboxylic acid
CH$NAME: ACPC
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Cyclopropanecarboxylic acid
CH$FORMULA: C₄H₇NO₂
CH$EXACT_MASS: 101.105
CH$SMILES: C1CC1(C(=O)O)N
CH$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: KEGG C01234
CH$LINK: PUBCHEM CID:535
CH$LINK: INCHIKEY PAJPWUMXBYXFCZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9039577

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 102.06

PK$SPLASH: splash10-0a4i-9000000000-b7ebbadc211125890dc0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  28.0 12636.0 143
  29.0 3164.0 36
  55.0 7023.0 79
  56.0 88276.0 999
//