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MassBank Record: MSBNK-RIKEN-PR311055

Glutamylphenylalanine (isomer of 1504); LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR311055
RECORD_TITLE: Glutamylphenylalanine (isomer of 1504); 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$NAME: Glutamylphenylalanine (isomer of 1504)
CH$COMPOUND_CLASS: Dipeptides
CH$FORMULA: C14H18N2O5
CH$EXACT_MASS: 294.307
CH$SMILES: O=C(O)C(N)CCC(=O)NC(C(=O)O)CC1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)
CH$LINK: INCHIKEY XHHOHZPNYFQJKL-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 3.04
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 295.1295

PK$SPLASH: splash10-00kb-0950000000-c8bd42e61ce6fb761ad3
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  79.05598 39.0 42
  84.04568 170.0 182
  84.05273 21.0 23
  103.05657 18.0 19
  105.07245 25.0 27
  107.04799 563.0 604
  107.06084 17.0 18
  108.04982 38.0 41
  108.05779 27.0 29
  130.03174 20.0 21
  130.04266 18.0 19
  130.05244 145.0 156
  131.03447 20.0 21
  131.04401 35.0 38
  131.05325 17.0 18
  149.05748 189.0 203
  149.06548 97.0 104
  149.08141 18.0 19
  149.12135 18.0 19
  150.05939 25.0 27
  150.06653 26.0 28
  166.08653 613.0 658
  166.09502 206.0 221
  167.09184 39.0 42
  173.0619 18.0 19
  232.08536 35.0 38
  232.104 37.0 40
  258.25546 18.0 19
  261.04248 20.0 21
  278.10464 139.0 149
  278.11923 25.0 27
  294.92444 18.0 19
  295.13147 931.0 999
//

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