ACCESSION: MSBNK-IPB_Halle-PB000554
RECORD_TITLE: Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 285
COMMENT: CONFIDENCE confident structure

CH$NAME: Indole-3-acetyl-L-valine
CH$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$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-2900000000-789767c18ed0285ce9b8
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  55.057 1073.919 106
  72.079 2036.262 202
  77.042 292.887 28
  103.058 706.648 69
  128.047 106.927 9
  130.065 10000.000 999
//