ACCESSION: MSBNK-IPB_Halle-PB005789
RECORD_TITLE: IAA-Val , Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0910000000-430fa83cd3f33d4b2c0f
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  118.086 30.030 2
  128.048 40.040 3
  130.064 10000.000 999
  131.066 680.681 67
  132.071 10.010 0
  146.058 30.030 2
  158.059 60.060 5
  229.131 1801.802 179
  230.134 200.200 19
  257.125 10.010 0
  275.137 60.060 5
  276.138 10.010 0
//