ACCESSION: MSBNK-RIKEN_ReSpect-PS100203
RECORD_TITLE: Tiglylglycine, N-Tigloylglycine; 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 TCI, T1260.
COMMENT: PRIMe compound in-house ID N0060
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$NAME: Tiglylglycine
CH$NAME: N-Tigloylglycine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Glycine
CH$FORMULA: C₇H₁₁NO₃
CH$EXACT_MASS: 157.169
CH$SMILES: CC=C(C)C(=O)NCC(=O)O
CH$IUPAC: InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)
CH$LINK: CAS 35842-45-6
CH$LINK: PUBCHEM CID:6441567
CH$LINK: INCHIKEY WRUSVQOKJIDBLP-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 158.16

PK$SPLASH: splash10-0a4i-9000000000-a33eb1c357d843e4eb64
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  54.0 52758.0 244
  55.0 216233.0 999
  82.0 14901.0 69
  83.0 89165.0 412
//