ACCESSION: MSBNK-RIKEN_ReSpect-PS063802
RECORD_TITLE: L-Aad, L-Homoglutamic acid, L-2-Aminoadipic Acid , L-2-Aminohexanedioate, L-alpha-Aminoadipic Acid, L-Ho-Glu, (S)-2-Aminohexanedioic acid, L-2-Aminoadipate; 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 Wako, 325-42861.
COMMENT: PRIMe compound in-house ID S0023
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$NAME: L-Aad
CH$NAME: L-Homoglutamic acid
CH$NAME: L-2-Aminoadipic Acid
CH$NAME: L-2-Aminohexanedioate
CH$NAME: L-alpha-Aminoadipic Acid
CH$NAME: L-Ho-Glu
CH$NAME: (S)-2-Aminohexanedioic acid
CH$NAME: L-2-Aminoadipate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Adipic acid
CH$FORMULA: C₆H₁₁NO₄
CH$EXACT_MASS: 161.157
CH$SMILES: C(CC(C(=O)O)N)CC(=O)O
CH$IUPAC: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
CH$LINK: CAS 1118-90-7
CH$LINK: KEGG C00956
CH$LINK: PUBCHEM CID:92136
CH$LINK: INCHIKEY OYIFNHCXNCRBQI-UHFFFAOYSA-N

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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 162.18

PK$SPLASH: splash10-0002-9200000000-784e2d163f9066e5ba6f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  97.0 13848.0 142
  98.0 97730.0 999
  115.0 4174.0 43
  116.0 11601.0 119
  144.0 10842.0 111
  162.0 3618.0 37
//