ACCESSION: MSBNK-RIKEN-PR020129
RECORD_TITLE: Indole-3-acetyl-L-alanine; LC-ESI-QQ; MS2; CE:10.0 eV; [M+H]+
DATE: 2016.01.19 (Created 2007.12.03, modified 2011.05.06)
AUTHORS: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Indole-3-acetyl-L-alanine
CH$NAME: IAA-L-Ala
CH$NAME: L-alanine, N-(1H-indol-3-ylacetyl)-
CH$NAME: L-Alanine, N-(1H-indol-3-ylacetyl)- (9CI)
CH$NAME: Alanine, N-indol-3-ylacetyl- (6CI) Indole-3-acetylalanine N-(3-Indolylacetyl)-L-alanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₄N₂O₃
CH$EXACT_MASS: 246.10044
CH$SMILES: CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
CH$IUPAC: InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)
CH$LINK: CAS 57105-39-2
CH$LINK: PUBCHEM SID:841896 CID:644225
CH$LINK: INCHIKEY FBDCJLXTUCMFLF-UHFFFAOYSA-N

AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 565 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.2 sec/scan (m/z=50-500)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 140 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.1 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 50 mm (Waters, Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0.1/99.9 at 0 min, 9.0/91.0 at 2 min, 12.5/87.5 at 7 min, 30/70 at 10 min, 50/50 at 12 min, 50/50 at 13 min, 99.9/0.1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.25 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.49 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 246
MS$FOCUSED_ION: PRECURSOR_M/Z 247
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-004r-3930000000-a8df7016e031139057b4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  89.767 783500 510
  129.299 133600 87
  129.876 1535000 999
  158.101 43390 28
  164.520 37960 25
  187.650 15450 10
  200.375 26770 17
  201.039 264600 172
  205.839 35480 23
  229.030 52430 34
  246.536 103300 67
  247.198 249400 162
//