Spectrum PR020133 for Indole-3-acetyl-L-phenylalanine

Rating: (*)★(*)★(*)★(*)★(*)☆

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
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)
BUGQHORRADGONS-UHFFFAOYSA-N
C19H18N2O3
322.13174243599997
O=C(O)C(N=C(O)CC1=CNC=2C=CC=CC21)CC=3C=CC=CC3

Mass Spectral Metadata

NameValue
PR020133
2016.01.19 (Created 2007.12.03, modified 2011.05.06)
Kojima M, Sakakibara H, Plant Science Center, RIKEN.
CC BY-SA
322.13174
UPLC Waters, Quattro Ultima Pt Micromass
LC-ESI-QQ
MS2
10.0 eV
Centroid
565 L/Hr
400 C
LOW-ENERGY CID
ESI
0.2 sec/scan (m/z=50-500)
140 C
3.1 kV
ACQUITY UPLC BEH C18 2.1 by 50 mm (Waters, Milford, MA, USA)
40 C
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
0.25 ml/min
12.82 min
53 V
CH3CN(0.05% HCOOH) / HCOOH(0.05% CH3CN)
322
MassLynx 4.0
positive
1.9024567525095646
0.6714837611861172
323
[M+H]+
432.54624148596895 ppm
-0.13971243599996797 Da