ACCESSION: MSBNK-RIKEN-PR304226
RECORD_TITLE: Indole-3-acetyl-L-alanine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Indole-3-acetyl-L-alanine
CH$COMPOUND_CLASS: N-acyl-L-alpha-amino acids
CH$FORMULA: C₁₃H₁₄N₂O₃
CH$EXACT_MASS: 246.266
CH$SMILES: CC(N=C(O)CC1=CNC2=CC=CC=C12)C(O)=O
CH$IUPAC: InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)
CH$LINK: INCHIKEY FBDCJLXTUCMFLF-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.545784
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 247.1077188

PK$SPLASH: splash10-001i-1900000000-c1df8b72ad5dcc124fd0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  77.03733 187.0 187
  77.08202 14.0 14
  81.03354 14.0 14
  91.05139 32.0 32
  94.16682 17.0 17
  101.038 16.0 16
  101.04268 15.0 15
  102.04321 24.0 24
  102.45695 14.0 14
  103.03625 13.0 13
  103.05496 221.0 221
  103.06483 12.0 12
  104.05896 20.0 20
  105.06229 14.0 14
  107.29536 12.0 12
  128.04909 40.0 40
  129.05666 15.0 15
  130.0139 16.0 16
  130.06573 1000.0 999
  131.06573 46.0 46
  218.97369 13.0 13
//