ACCESSION: MSBNK-RIKEN-PR020133
RECORD_TITLE: Indole-3-acetyl-L-phenylalanine; 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$NAME: Indole-3-acetyl-L-phenylalanine
CH$NAME: IAA-L-Phe
CH$NAME: Indole-3-acetylphenylalanine
CH$NAME: L-phenylalanine, N-(1H-indol-3-ylacetyl)-
CH$NAME: L-Phenylalanine, N-(1H-indol-3-ylacetyl)- (9CI)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₈N₂O₃
CH$EXACT_MASS: 322.13174
CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC2=CNC3=CC=CC=C32
CH$IUPAC: InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)
CH$LINK: CAS 57105-50-7
CH$LINK: PUBCHEM SID:841899 CID:644227
CH$LINK: INCHIKEY BUGQHORRADGONS-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 12.82 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 322
MS$FOCUSED_ION: PRECURSOR_M/Z 323
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-01di-0923000000-7e237442ea2e2a882cec
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  119.759 928500 270
  120.321 42180 12
  129.836 2256000 655
  130.376 58160 17
  157.834 38320 11
  165.258 41190 12
  165.927 3439000 999
  185.046 45520 13
  240.878 55380 16
  276.363 85440 25
  276.963 1959000 569
  281.483 45210 13
  304.749 77280 22
  305.329 141300 41
  322.461 408900 119
  323.067 1913000 556
  323.663 60860 18
//