ACCESSION: MSBNK-RIKEN-PR100296
RECORD_TITLE: L-2-Aminoadipic 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$NAME: L-2-Aminoadipic acid
CH$NAME: L-Aad
CH$NAME: L-Ho-Glu
CH$NAME: L-2-Aminoadipate
CH$NAME: L-alpha-Aminoadipic Acid
CH$NAME: (S)-2-Aminohexanedioic acid
CH$NAME: L-Homoglutamic acid
CH$NAME: L-2-Aminohexanedioate
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₆H₁₁NO₄
CH$EXACT_MASS: 161.06881
CH$SMILES: OC(=O)CCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
CH$LINK: CAS 1118-90-7
CH$LINK: CHEMSPIDER 83182
CH$LINK: KAPPAVIEW KPC00658
CH$LINK: KEGG C00956
CH$LINK: KNAPSACK C00007393
CH$LINK: PUBCHEM CID:92136
CH$LINK: INCHIKEY OYIFNHCXNCRBQI-BYPYZUCNSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 162.0766
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-9600000000-3653d0da7adcc753df45
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  98.0609 162.3 999
  116.0722 47.15 290
  144.0674 46.99 289
  162.0766 29.43 181
//