ACCESSION: MSBNK-RIKEN-PR304159
RECORD_TITLE: Indole-3-acetyl-L-phenylalanine; 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$NAME: Indole-3-acetyl-L-phenylalanine
CH$COMPOUND_CLASS: Phenylalanine and derivatives
CH$FORMULA: C₁₉H₁₈N₂O₃
CH$EXACT_MASS: 322.364
CH$SMILES: OC(CC1=CNC2=CC=CC=C12)=N[C@@H](CC1=CC=CC=C1)C(O)=O
CH$IUPAC: InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)/t17-/m0/s1
CH$LINK: INCHIKEY BUGQHORRADGONS-KRWDZBQOSA-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 6.3398
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 323.1390189

PK$SPLASH: splash10-00di-0329000000-81a1d541507253e981dc
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  120.08088 34.0 34
  130.06454 105.0 105
  131.07077 9.0 9
  166.08589 258.0 258
  167.08952 36.0 36
  277.13385 230.0 230
  278.13498 56.0 56
  279.13574 7.0 7
  305.12732 46.0 46
  305.14786 6.0 6
  306.12653 10.0 10
  306.14072 6.0 6
  322.13599 6.0 6
  323.13937 1000.0 999
//