MassBank Record: MSBNK-RIKEN-PR311144
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
//