ACCESSION: MSBNK-RIKEN-PR304205
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$SPLASH: splash10-01qi-0913000000-a425b37ce3f7829b3f17
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  103.05561 5.0 5
  118.06464 36.0 36
  130.03751 7.0 7
  130.06438 1000.0 999
  131.06029 15.0 15
  131.06891 97.0 97
  132.07895 46.0 46
  144.07689 21.0 21
  146.06023 165.0 165
  157.07526 46.0 46
  158.0583 31.0 31
  159.09105 113.0 113
  160.09099 13.0 13
  170.06267 52.0 52
  175.08618 5.0 5
  185.05075 6.0 6
  185.07059 275.0 275
  186.05893 5.0 5
  186.07391 59.0 59
  187.07681 7.0 7
  187.0894 31.0 31
  188.07018 492.0 492
  189.07225 46.0 46
  189.08102 18.0 18
  190.08139 5.0 5
  205.09705 300.0 300
  206.09477 18.0 18
  206.10185 38.0 38
  207.09796 5.0 5
  217.10327 8.0 8
  245.09535 8.0 8
  256.09937 7.0 7
  268.07077 6.0 6
  271.12106 19.0 19
  271.1312 19.0 19
  272.12006 13.0 13
  277.27875 5.0 5
  289.12943 6.0 6
  316.11893 5.0 5
  316.14368 60.0 60
  316.16 13.0 13
  317.13257 5.0 5
  317.14841 7.0 7
  317.16135 7.0 7
  344.14072 107.0 107
  345.1239 11.0 11
  345.14618 23.0 23
  362.15039 705.0 704
//