ACCESSION: MSBNK-RIKEN_ReSpect-PT110020
RECORD_TITLE: Tiglylglycine, N-Tigloylglycine, 2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Tiglylglycine
CH$NAME: N-Tigloylglycine
CH$NAME: 2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid
CH$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: INCHIKEY WRUSVQOKJIDBLP-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 158.08169

PK$SPLASH: splash10-001i-9000000000-6fdd0ba2be939d0a161a
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0551 54.98 95
  82.9897 3.332 6
  83.0142 4.2 7
  83.0492 578.7 999
  98.9613 2.999 5
  99.5114 4.565 8
  106.9914 4.173 7
  116.9775 6.657 11
  158.0817 12.5 22
//