ACCESSION: MSBNK-RIKEN-PR310539
RECORD_TITLE: Indole-3-acetyl-L-valine; 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$NAME: Indole-3-acetyl-L-valine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₁₅H₁₈N₂O₃
CH$EXACT_MASS: 274.32
CH$SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
CH$IUPAC: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
CH$LINK: INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-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 5.61
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 275.13902

PK$SPLASH: splash10-003r-0950000000-39eca6873161d70c6813
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  55.05506 69.0 5
  72.08142 1232.0 83
  72.09422 18.0 1
  72.96777 39.0 3
  73.07629 17.0 1
  73.0845 18.0 1
  73.09357 25.0 2
  77.03907 24.0 2
  78.26411 20.0 1
  103.05317 84.0 6
  103.4802 41.0 3
  116.07581 28.0 2
  118.03799 17.0 1
  118.06906 23.0 2
  118.08562 2609.0 176
  118.10149 24.0 2
  119.07633 21.0 1
  119.0872 160.0 11
  119.09213 77.0 5
  120.09164 18.0 1
  124.34497 17.0 1
  128.04602 19.0 1
  128.05098 48.0 3
  130.04007 20.0 1
  130.06462 14851.0 999
  130.40921 19.0 1
  131.05023 17.0 1
  131.06886 1646.0 111
  132.06761 47.0 3
  132.07722 20.0 1
  132.19131 23.0 2
  134.44055 30.0 2
  139.60422 23.0 2
  140.63367 30.0 2
  145.05682 24.0 2
  146.05037 20.0 1
  150.49487 21.0 1
  157.03667 17.0 1
  157.07355 18.0 1
  158.05133 24.0 2
  158.06088 84.0 6
  162.83319 20.0 1
  163.30109 17.0 1
  178.1461 20.0 1
  180.98009 25.0 2
  182.09935 22.0 1
  204.03499 24.0 2
  206.24983 18.0 1
  212.13327 28.0 2
  216.159 17.0 1
  229.11082 63.0 4
  229.13321 5600.0 377
  229.16508 17.0 1
  230.13817 1082.0 73
  231.14099 111.0 7
  231.82355 18.0 1
  236.57774 20.0 1
  257.09961 24.0 2
  257.12964 778.0 52
  258.12076 24.0 2
  258.13394 75.0 5
  258.457 18.0 1
  268.33331 18.0 1
  273.11993 25.0 2
  274.13193 82.0 6
  275.09338 17.0 1
  275.14154 5160.0 347
  275.23615 22.0 1
//