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MassBank Record: MSBNK-RIKEN-PR311041

PyroglutamylIsoleucine (isomer of 1005); LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR311041
RECORD_TITLE: PyroglutamylIsoleucine (isomer of 1005); 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-2

CH$NAME: PyroglutamylIsoleucine (isomer of 1005)
CH$COMPOUND_CLASS: Dipeptides
CH$FORMULA: C11H18N2O4
CH$EXACT_MASS: 242.275
CH$SMILES: O=C(O)C(NC(=O)C1NC(=O)CC1)C(C)CC
CH$IUPAC: InChI=1S/C11H18N2O4/c1-3-6(2)9(11(16)17)13-10(15)7-4-5-8(14)12-7/h6-7,9H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)
CH$LINK: INCHIKEY MKCVLTRITQNGQI-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 2.55
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 243.1344

PK$SPLASH: splash10-000j-4920000000-82b088a57700848a7d5d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  86.09611 163.0 999
  110.02377 23.0 141
  112.07251 33.0 202
  116.92872 28.0 172
  132.0947 35.0 215
  145.96596 17.0 104
  164.54515 17.0 104
  166.08424 23.0 141
  197.11688 20.0 123
  197.13187 42.0 257
  197.1487 26.0 159
  198.13043 36.0 221
  224.57379 25.0 153
  242.14673 19.0 116
  243.13649 28.0 172
//

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