ACCESSION: MSBNK-RIKEN-PR308850
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: Annotation level-1

CH$NAME: Indole-3-acetyl-L-tryptophan
CH$COMPOUND_CLASS: 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 NEGATIVE
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 6.19
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 360.13536

PK$SPLASH: splash10-0w29-0295000000-f2d5414c7ab3fbbf4be2
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  56.0122 20.0 3
  74.02296 195.0 33
  116.04919 479.0 80
  117.05712 20.0 3
  128.04156 30.0 5
  129.04247 25.0 4
  130.0583 22.0 4
  130.07234 19.0 3
  132.07979 20.0 3
  142.06488 301.0 51
  143.06419 20.0 3
  144.03912 18.0 3
  156.04355 82.0 14
  156.05536 18.0 3
  157.08063 18.0 3
  159.09282 499.0 84
  160.09148 40.0 7
  160.09772 65.0 11
  186.05956 40.0 7
  187.09149 18.0 3
  199.08495 20.0 3
  203.08159 5951.0 999
  204.08424 671.0 113
  205.08925 76.0 13
  215.08105 21.0 4
  231.07341 109.0 18
  231.08612 45.0 8
  257.10825 18.0 3
  260.68839 24.0 4
  316.1405 39.0 7
  316.15561 60.0 10
  358.13028 19.0 3
  360.13397 4047.0 679
//