ACCESSION: MSBNK-RIKEN-PR304101
RECORD_TITLE: Indole-3-acetyl-L-isoleucine; 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$NAME: Indole-3-acetyl-L-isoleucine
CH$COMPOUND_CLASS: Isoleucine and derivatives
CH$FORMULA: C₁₆H₂₀N₂O₃
CH$EXACT_MASS: 288.347
CH$SMILES: CC[C@H](C)[C@H](N=C(O)CC1=CNC2=CC=CC=C12)C(O)=O
CH$IUPAC: InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/t10-,15-/m0/s1
CH$LINK: INCHIKEY WPTUQMUCTTVOFW-BONVTDFDSA-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 6.14075
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 289.154669

PK$SPLASH: splash10-001r-1980000000-7ea201aaacb3b42a9357
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  86.09612 189.0 189
  87.0999 18.0 18
  130.03389 6.0 6
  130.04808 5.0 5
  130.06496 1000.0 999
  131.05934 8.0 8
  131.06914 90.0 90
  132.07291 8.0 8
  132.10168 193.0 193
  133.10512 19.0 19
  158.06213 7.0 7
  243.14961 589.0 588
  244.15186 94.0 94
  245.15077 10.0 10
  271.14328 70.0 70
  272.15405 8.0 8
  288.13818 6.0 6
  288.1474 7.0 7
  289.15445 429.0 429
  289.19952 6.0 6
//