ACCESSION: MSBNK-RIKEN-PR020134
RECORD_TITLE: Indole-3-acetyl-L-tryptophan; 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$NAME: Indole-3-acetyl-L-tryptophan
CH$NAME: IAA-L-Trp
CH$NAME: Tryptophan, N-indol-3-ylacetyl- (6CI)
CH$NAME: L-tryptophan, N-(1H-indol-3-ylacetyl)-
CH$NAME: L-Tryptophan, N-(1H-indol-3-ylacetyl)- (9CI)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₁₉N₃O₃
CH$EXACT_MASS: 361.14264
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43
CH$IUPAC: InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)
CH$LINK: CAS 57105-53-0
CH$LINK: PUBCHEM SID:841900 CID:644228
CH$LINK: INCHIKEY FOSPCYZZRVNHJS-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 12.44 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK ---
MS$FOCUSED_ION: PRECURSOR_M/Z 362
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-0ik9-0749000000-644debad7ecb4f315846
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  129.218 20350 14
  129.861 537300 362
  157.815 15130 10
  158.508 83360 56
  159.137 33750 23
  175.036 42560 29
  184.345 75540 51
  184.942 985400 665
  185.494 38920 26
  187.071 26860 18
  187.803 448400 302
  188.460 25890 17
  204.423 143800 97
  204.995 1097000 740
  216.897 16370 11
  289.110 16310 11
  315.387 28050 19
  316.149 186300 126
  320.637 84620 57
  321.380 35330 24
  343.402 171200 115
  344.346 298000 201
  344.926 17510 12
  361.349 338400 228
  362.027 1481000 999
  362.643 166600 112
//