MassBank Record: PR020132

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N-(3-Indolylacetyl)-L-leucine; LC-ESI-QQ; MS2; CE:10.0 eV; [M+H]+
Mass Spectrum
Chemical Structure
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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 M, Sakakibara H, 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 1086000 359 88.100 28730 10 129.319 68820 23 129.861 2158000 714 131.336 124600 41 131.882 2202000 728 197.701 33310 11 206.888 98770 33 227.572 40400 13 242.409 127900 42 243.026 3020000 999 243.698 73100 24 247.719 30750 10 270.511 65990 22 271.204 221000 73 288.948 1432000 474 289.577 157200 52 //