ACCESSION: MSBNK-RIKEN-PR020130
RECORD_TITLE: Indole-3-acetyl-L-aspartic acid; 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$NAME: Indole-3-acetyl-L-aspartic acid
CH$NAME: Indoleacetylaspartate
CH$NAME: IAASP
CH$NAME: Indolyl-3-aspartic acid
CH$NAME: IAA-L-Asp
CH$NAME: (Indoleacetyl)aspartic acid
CH$NAME: Indol-3-ylacetylaspartic acid
CH$NAME: Indole-3-acetylasparaginic acid
CH$NAME: (Indole-3-acetyl)aspartic acid
CH$NAME: 3-Indolylacetyl-L-aspartic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₄N₂O₅
CH$EXACT_MASS: 290.09027
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
CH$LINK: CAS 32449-99-3
CH$LINK: PUBCHEM SID:824022 CID:446620
CH$LINK: INCHIKEY VAFNMNRKDDAKRM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60405294

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 5.92 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 290
MS$FOCUSED_ION: PRECURSOR_M/Z 291
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-004i-0940000000-c5c34dc648f69524e3a5
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  87.890 26060 26
  115.731 10940 11
  129.244 42180 42
  129.802 996100 999
  130.401 25220 25
  131.104 15910 16
  133.715 469400 471
  134.260 20420 20
  175.853 14150 14
  198.601 13150 13
  199.383 21200 21
  200.349 9983 10
  207.867 16960 17
  208.953 52110 52
  209.493 10380 10
  226.906 31600 32
  244.342 12160 12
  245.114 60920 61
  249.193 21020 21
  250.019 26850 27
  272.672 79870 80
  273.532 17330 17
  290.836 336700 338
  291.516 55820 56
//