ACCESSION: MSBNK-RIKEN-PR310542
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: Annotation level-1

CH$NAME: Indole-3-acetyl-L-phenylalanine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₁₉H₁₈N₂O₃
CH$EXACT_MASS: 322.364
CH$SMILES: OC(CC1=CNC2=CC=CC=C12)=NC(CC1=CC=CC=C1)C(O)=O
CH$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)
CH$LINK: INCHIKEY BUGQHORRADGONS-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 6.34
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 323.13902

PK$SPLASH: splash10-0089-0911000000-a22bb67467839209350a
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  77.03548 21.0 1
  79.05294 40.0 3
  79.06134 25.0 2
  87.17255 21.0 1
  93.04924 26.0 2
  103.05265 162.0 11
  103.06026 44.0 3
  107.05066 41.0 3
  108.10666 22.0 2
  120.04401 18.0 1
  120.05368 20.0 1
  120.06535 77.0 5
  120.08038 4764.0 325
  120.50171 18.0 1
  121.08294 435.0 30
  122.08013 20.0 1
  122.09136 60.0 4
  122.23689 25.0 2
  122.8814 20.0 1
  128.0244 17.0 1
  128.04828 21.0 1
  130.01649 24.0 2
  130.02898 73.0 5
  130.03732 17.0 1
  130.06444 14635.0 999
  130.66446 25.0 2
  131.0412 30.0 2
  131.05035 103.0 7
  131.06743 1424.0 97
  131.1178 19.0 1
  131.81206 20.0 1
  132.05383 23.0 2
  132.07033 54.0 4
  134.87209 17.0 1
  148.08011 17.0 1
  149.05238 24.0 2
  149.06134 144.0 10
  157.04539 20.0 1
  157.05441 22.0 2
  158.05396 31.0 2
  158.06877 25.0 2
  162.04022 17.0 1
  162.05611 71.0 5
  163.75203 26.0 2
  165.95255 22.0 2
  166.0423 19.0 1
  166.05142 20.0 1
  166.06845 61.0 4
  166.08545 5474.0 374
  166.17659 17.0 1
  167.06779 44.0 3
  167.08382 167.0 11
  167.09023 490.0 33
  168.0854 20.0 1
  168.09552 18.0 1
  174.08089 30.0 2
  183.04059 20.0 1
  185.06857 39.0 3
  186.06926 23.0 2
  190.43164 23.0 2
  198.9115 17.0 1
  203.97275 39.0 3
  210.9465 25.0 2
  217.08955 23.0 2
  232.11305 55.0 4
  233.11058 28.0 2
  239.17023 18.0 1
  240.92598 19.0 1
  252.82117 41.0 3
  272.88925 23.0 2
  273.79434 33.0 2
  277.13232 2690.0 184
  277.29077 20.0 1
  278.1348 562.0 38
  278.15399 17.0 1
  279.14417 22.0 2
  280.1358 18.0 1
  289.25787 33.0 2
  294.89334 34.0 2
  299.15591 17.0 1
  303.68234 19.0 1
  305.10284 19.0 1
  305.12888 264.0 18
  306.01245 18.0 1
  306.13315 17.0 1
  307.13684 17.0 1
  309.05466 19.0 1
  310.06812 20.0 1
  317.90964 20.0 1
  321.12048 41.0 3
  322.11823 23.0 2
  322.13342 54.0 4
  323.08554 20.0 1
  323.09784 51.0 3
  323.13824 5653.0 386
  323.17758 17.0 1
//