ACCESSION: MSBNK-RIKEN-PR304227
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$SPLASH: splash10-001i-0900000000-5377442bf783f3664f94
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  77.03432 6.0 6
  91.04863 6.0 6
  91.05666 10.0 10
  103.05263 59.0 59
  115.05209 39.0 39
  116.0561 7.0 7
  117.05675 26.0 26
  117.06989 7.0 7
  118.04542 5.0 5
  118.06322 174.0 174
  127.05346 12.0 12
  128.04976 22.0 22
  129.05214 8.0 8
  130.03609 5.0 5
  130.05106 9.0 9
  130.06384 1000.0 999
  131.06723 106.0 106
  132.07925 65.0 65
  142.06725 35.0 35
  143.06995 48.0 48
  144.07472 15.0 15
  144.0815 17.0 17
  146.05974 87.0 87
  147.06416 11.0 11
  157.07469 33.0 33
  159.08969 29.0 29
  169.07364 6.0 6
  170.05258 8.0 8
  170.06122 7.0 7
  256.1011 8.0 8
  268.1012 5.0 5
  269.09772 5.0 5
  269.11078 11.0 11
//