ACCESSION: MSBNK-RIKEN-PR020131
RECORD_TITLE: N-(3-Indolylacetyl)-L-isoleucine; LC-ESI-QQ; MS2; CE:10.0 eV; [M+H]+
DATE: 2016.01.19 (Created 2007.12.03, modified 2012.10.22)
AUTHORS: Kojima M, Sakakibara H, 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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 12.2 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 288
MS$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 507800 227
  129.313 45940 21
  129.851 733500 329
  131.435 123300 55
  132.024 549900 246
  206.852 78160 35
  227.913 22280 10
  242.495 130800 59
  243.030 2230000 999
  243.694 28420 13
  248.118 49780 22
  270.962 145600 65
  288.939 666000 298
  289.560 216500 97
//