ACCESSION: MSBNK-RIKEN-PR100762
RECORD_TITLE: 5-Aminopentanoic 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$NAME: 5-Aminovaleric acid
CH$NAME: 5-Aminopentanoate
CH$NAME: delta-Aminovalerate
CH$NAME: 5-Aminopentanoic acid
CH$NAME: Homopiperidinic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.07898
CH$SMILES: NCCCCC(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
CH$LINK: CAS 660-88-8
CH$LINK: CHEMSPIDER 135
CH$LINK: KEGG C00431
CH$LINK: LIPIDMAPS LMFA01100040
CH$LINK: PUBCHEM CID:138
CH$LINK: INCHIKEY JJMDCOVWQOJGCB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70216212

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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 116.07117
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-dfd5e0188b9d032c50c5
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  99.9265 1.769 62
  115.9209 1.637 57
  116.0712 28.62 999
//