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MassBank Record: PR311056

Glutamylphenylalanine (isomer of 1503); LC-ESI-QTOF; MS2

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

ACCESSION: PR311056
RECORD_TITLE: Glutamylphenylalanine (isomer of 1503); LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Glutamylphenylalanine (isomer of 1503)
CH$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 3.14
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$SPLASH: splash10-01b9-0920000000-8f52e242d6a1a511c3a9
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  79.05277 17.0 27
  84.04154 21.0 33
  84.04895 20.0 32
  103.05962 35.0 56
  103.065 23.0 37
  120.08099 420.0 669
  121.08581 37.0 59
  130.04332 19.0 30
  130.06885 17.0 27
  132.08598 20.0 32
  136.07178 20.0 32
  149.05965 19.0 30
  166.08633 627.0 999
  167.09303 19.0 30
  186.07982 18.0 29
  186.08864 61.0 97
  232.09712 25.0 40
  233.09273 23.0 37
  249.12413 19.0 30
  279.11032 18.0 29
  295.13153 254.0 405
  295.1478 38.0 61
//

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