ACCESSION: MSBNK-RIKEN-PR304213
RECORD_TITLE: Indole-3-acetyl-L-tryptophan; 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$NAME: Indole-3-acetyl-L-tryptophan
CH$COMPOUND_CLASS: N-acyl-alpha amino acids
CH$FORMULA: C₂₁H₁₉N₃O₃
CH$EXACT_MASS: 361.401
CH$SMILES: OC(CC1=CNC2=CC=CC=C12)=NC(CC1=CNC2=CC=CC=C12)C(O)=O
CH$IUPAC: InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)
CH$LINK: INCHIKEY FOSPCYZZRVNHJS-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 6.191566
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 362.1499179

PK$SPLASH: splash10-01qi-0913000000-f4e9999c6d30a7a53796
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  103.05183 7.0 7
  115.05424 7.0 7
  117.06868 6.0 6
  118.06158 7.0 7
  118.06959 10.0 10
  130.04361 6.0 6
  130.06432 1000.0 999
  131.06862 96.0 96
  132.06926 19.0 19
  132.08209 33.0 33
  142.06148 7.0 7
  143.07397 6.0 6
  144.07971 31.0 31
  146.04398 7.0 7
  146.06035 180.0 180
  147.05765 9.0 9
  147.06578 12.0 12
  157.0775 36.0 36
  158.06166 11.0 11
  159.09052 105.0 105
  167.05434 7.0 7
  169.07983 7.0 7
  170.06044 20.0 20
  175.08521 9.0 9
  185.07028 298.0 298
  186.07541 37.0 37
  187.06953 6.0 6
  187.08034 6.0 6
  187.08928 8.0 8
  188.03363 5.0 5
  188.06992 513.0 512
  189.06992 28.0 28
  189.07869 27.0 27
  205.09183 136.0 136
  205.09933 208.0 208
  206.09354 19.0 19
  206.10458 30.0 30
  207.09496 7.0 7
  207.10559 6.0 6
  217.10155 10.0 10
  245.09009 6.0 6
  254.09763 7.0 7
  271.12396 34.0 34
  272.11932 9.0 9
  299.12051 12.0 12
  316.14413 46.0 46
  316.15268 22.0 22
  317.13217 6.0 6
  317.14941 12.0 12
  317.17047 5.0 5
  344.10971 7.0 7
  344.14307 81.0 81
  345.14664 17.0 17
  362.15002 665.0 664
//