ACCESSION: MSBNK-RIKEN-PR310541
RECORD_TITLE: Indole-3-acetyl-L-leucine; 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$NAME: Indole-3-acetyl-L-leucine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₁₆H₂₀N₂O₃
CH$EXACT_MASS: 288.347
CH$SMILES: CC(C)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
CH$IUPAC: InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)
CH$LINK: INCHIKEY HCZNPUHZYPPINM-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 6.2
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 289.15467

PK$SPLASH: splash10-001i-1940000000-9684bd82f73a1b707b23
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  86.08518 101.0 6
  86.09599 2579.0 156
  87.09234 44.0 3
  87.10048 52.0 3
  87.10572 55.0 3
  89.20956 17.0 1
  102.43633 31.0 2
  103.03119 23.0 1
  103.05508 271.0 16
  103.906 18.0 1
  123.08589 24.0 1
  123.91527 20.0 1
  128.04781 131.0 8
  129.04694 31.0 2
  129.85661 23.0 1
  130.02975 36.0 2
  130.04321 56.0 3
  130.0649 16493.0 999
  130.09645 34.0 2
  130.2258 17.0 1
  131.01407 21.0 1
  131.06882 2099.0 127
  131.18394 20.0 1
  131.50406 17.0 1
  131.59254 21.0 1
  131.97153 17.0 1
  132.05368 17.0 1
  132.07062 56.0 3
  132.0844 24.0 1
  132.10136 4114.0 249
  132.55922 18.0 1
  132.91139 22.0 1
  132.95659 18.0 1
  133.10689 357.0 22
  134.10475 109.0 7
  136.2327 18.0 1
  144.01567 18.0 1
  146.58104 18.0 1
  156.31523 21.0 1
  158.06029 42.0 3
  162.04976 17.0 1
  162.05637 26.0 2
  169.73949 23.0 1
  171.06787 21.0 1
  173.07697 24.0 1
  174.08098 20.0 1
  176.46852 27.0 2
  179.97411 20.0 1
  187.08861 17.0 1
  188.09119 18.0 1
  189.91222 17.0 1
  191.63332 22.0 1
  194.82191 23.0 1
  200.22269 17.0 1
  211.04651 20.0 1
  214.13777 22.0 1
  216.08867 23.0 1
  226.12303 24.0 1
  232.09346 49.0 3
  242.79669 21.0 1
  243.14969 4373.0 265
  244.15421 805.0 49
  245.15793 99.0 6
  271.11084 20.0 1
  271.14615 862.0 52
  272.14377 132.0 8
  273.14133 17.0 1
  273.15161 23.0 1
  283.41275 26.0 2
  287.15091 27.0 2
  289.11481 43.0 3
  289.12512 33.0 2
  289.15454 6616.0 401
  289.2005 18.0 1
//