ACCESSION: MSBNK-IPB_Halle-PB005788
RECORD_TITLE: IAA-Val , Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2321
COMMENT: CONFIDENCE confident structure

CH$NAME: IAA-Val , Indole-3-acetyl-L-valine
CH$NAME: (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₁₈N₂O₃
CH$EXACT_MASS: 274.13174
CH$SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
CH$IUPAC: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
CH$LINK: INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N
CH$LINK: PUBCHEM CID:446641
CH$LINK: COMPTOX DTXSID70332229

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0059-0390000000-7cd92897c94397eb647a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  118.084 70.070 6
  130.063 5385.385 537
  131.066 350.350 34
  158.059 50.050 4
  228.912 10.010 0
  229.130 10000.000 999
  229.989 10.010 0
  230.133 1161.161 115
  231.136 20.020 1
  257.124 610.611 60
  258.126 70.070 6
  274.133 10.010 0
  275.134 2842.843 283
  276.137 380.380 37
//