MassBank Record: PR020131



 N-(3-Indolylacetyl)-L-isoleucine; LC-ESI-QQ; MS2; CE:10.0 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR020131
RECORD_TITLE: N-(3-Indolylacetyl)-L-isoleucine; LC-ESI-QQ; MS2; CE:10.0 eV; [M+H]+
DATE: 2016.01.19 (2007.12.03, 2012.10.22)
AUTHORS: Kojima MPlant Science Center, RIKEN., Sakakibara HPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: N-(3-Indolylacetyl)-L-isoleucine CH$NAME: Indole-3-acetyl-L-isoleucine CH$NAME: IAA-Ile CH$NAME: IAA-L-Ile CH$NAME: L-isoleucine, N-(1H-indol-3-ylacetyl)- CH$NAME: L-Isoleucine, N-(1H-indol-3-ylacetyl)- (9CI) CH$COMPOUND_CLASS: N/A CH$FORMULA: C16H20N2O3 CH$EXACT_MASS: 288.14739 CH$SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 CH$IUPAC: InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21) CH$LINK: CAS 57105-45-0 CH$LINK: PUBCHEM SID:841897 CID:644226 CH$LINK: INCHIKEY WPTUQMUCTTVOFW-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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$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 12.2 min AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.05% HCOOH) / HCOOH(0.05% CH3CN)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 288 MS$FOCUSED_ION: PRECURSOR_M/Z 289 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE MassLynx 4.0
PK$SPLASH: splash10-000f-1390000000-0d75a61803224b729d07 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 85.797 5.078e5 227 129.313 4.594e4 21 129.851 7.335e5 329 131.435 1.233e5 55 132.024 5.499e5 246 206.852 7.816e4 35 227.913 2.228e4 10 242.495 1.308e5 59 243.030 2.230e6 999 243.694 2.842e4 13 248.118 4.978e4 22 270.962 1.456e5 65 288.939 6.660e5 298 289.560 2.165e5 97 //

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