ACCESSION: MSBNK-RIKEN-PR311144
RECORD_TITLE: Malonyltryptophan; 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-3

CH$NAME: Malonyltryptophan
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₁₄H₁₄N₂O₅
CH$EXACT_MASS: 290.275
CH$SMILES: O=C(O)CC(=O)NC(C(=O)O)CC2=CNC=1C=CC=CC=12
CH$IUPAC: InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
CH$LINK: INCHIKEY OVEAWSPZRGBTSS-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 4.35
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 291.0972

PK$SPLASH: splash10-052b-0950000000-14e093c01fbcae815444
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  69.0305 37.0 214
  128.05051 18.0 104
  130.07033 62.0 358
  132.05678 16.0 92
  132.08026 17.0 98
  132.08688 23.0 133
  143.07675 21.0 121
  146.05638 37.0 214
  146.06305 17.0 98
  147.10828 24.0 139
  157.02713 26.0 150
  157.06841 17.0 98
  159.08955 165.0 953
  160.095 71.0 410
  167.05702 53.0 306
  167.06763 21.0 121
  169.08177 22.0 127
  170.05431 25.0 144
  170.06508 16.0 92
  185.06798 17.0 98
  187.0675 25.0 144
  188.0696 20.0 115
  188.08121 54.0 312
  201.09915 16.0 92
  227.07306 18.0 104
  227.0842 29.0 167
  228.07944 18.0 104
  245.09297 173.0 999
  246.10056 20.0 115
  247.10136 34.0 196
  273.08444 59.0 341
  274.08646 16.0 92
  291.08252 49.0 283
  291.09659 18.0 104
//