ACCESSION: MSBNK-RIKEN-PR100398
RECORD_TITLE: N-Tigloylglycine; 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$NAME: N-Tigloylglycine
CH$NAME: Tiglylglycine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₇H₁₁NO₃
CH$EXACT_MASS: 157.07389
CH$SMILES: CC=C(C)C(=O)NCC(O)=O
CH$IUPAC: InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
CH$LINK: CAS 35842-45-6
CH$LINK: CHEMSPIDER 4945715
CH$LINK: PUBCHEM CID:6441567
CH$LINK: INCHIKEY WRUSVQOKJIDBLP-HWKANZROSA-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$FOCUSED_ION: PRECURSOR_M/Z 158.08169
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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
//