ACCESSION: MSBNK-RIKEN-PR311060
RECORD_TITLE: Phenylalanylisoleucine (isomer of 1328); 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$NAME: Phenylalanylisoleucine (isomer of 1328)
CH$COMPOUND_CLASS: Dipeptides
CH$FORMULA: C₁₅H₂₂N₂O₃
CH$EXACT_MASS: 278.352
CH$SMILES: O=C(O)C(NC(=O)C(N)CC1=CC=CC=C1)C(C)CC
CH$IUPAC: InChI=1S/C15H22N2O3/c1-3-10(2)13(15(19)20)17-14(18)12(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20)
CH$LINK: INCHIKEY JWBLQDDHSDGEGR-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 3.51
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 279.1708

PK$SPLASH: splash10-00di-0950000000-1e586aa71842a49e5ffa
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  113.0593 27.0 140
  120.0768 100.0 518
  120.08254 193.0 999
  121.08167 44.0 228
  130.96046 23.0 119
  133.11064 32.0 166
  145.01749 18.0 93
  226.00557 19.0 98
  233.16759 22.0 114
  233.21741 41.0 212
  233.29289 20.0 104
  238.92928 24.0 124
  261.11853 26.0 135
  262.1546 17.0 88
  272.19217 25.0 129
  279.16061 21.0 109
  279.17322 36.0 186
  279.18802 38.0 197
//