MassBank Record: PR020132



 N-(3-Indolylacetyl)-L-leucine; 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: PR020132
RECORD_TITLE: N-(3-Indolylacetyl)-L-leucine; 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$NAME: N-(3-Indolylacetyl)-L-leucine CH$NAME: Indole-3-acetyl-L-leucine CH$COMPOUND_CLASS: N/A CH$FORMULA: C16H20N2O3 CH$EXACT_MASS: 288.14739 CH$SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 CH$IUPAC: InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1 CH$LINK: CAS 36838-63-8 CH$LINK: INCHIKEY HCZNPUHZYPPINM-AWEZNQCLSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.38 min AC$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: splash10-003f-1790000000-2d5ef68c717748b61abf PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 85.804 1.086e6 359 88.100 2.873e4 10 129.319 6.882e4 23 129.861 2.158e6 714 131.336 1.246e5 41 131.882 2.202e6 728 197.701 3.331e4 11 206.888 9.877e4 33 227.572 4.040e4 13 242.409 1.279e5 42 243.026 3.020e6 999 243.698 7.310e4 24 247.719 3.075e4 10 270.511 6.599e4 22 271.204 2.210e5 73 288.948 1.432e6 474 289.577 1.572e5 52 //

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