ACCESSION: MSBNK-RIKEN-PR310819
RECORD_TITLE: N-Fructoryl cysteinylalanine + C2H5S; 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$NAME: N-Fructoryl cysteinylalanine + C2H5S
CH$COMPOUND_CLASS: N-Fructosyl peptides
CH$FORMULA: C₁₄H₂₆N₂O₈S₂
CH$EXACT_MASS: 414.498
CH$SMILES: CCSSCC(NCC1(O)OCC(O)C(O)C1O)C(=O)NCCC(O)=O
CH$IUPAC: InChI=1S/C14H26N2O8S2/c1-2-25-26-6-8(13(22)15-4-3-10(18)19)16-7-14(23)12(21)11(20)9(17)5-24-14/h8-9,11-12,16-17,20-21,23H,2-7H2,1H3,(H,15,22)(H,18,19)
CH$LINK: INCHIKEY PFYVANXTRYLUEB-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 3.29
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 415.1208

PK$SPLASH: splash10-00lr-0549300000-a28ec89300be2e8833e1
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  87.03754 25.0 131
  114.05547 17.0 89
  124.01761 16.0 84
  127.035 17.0 89
  130.05165 191.0 999
  136.07469 17.0 89
  157.06766 25.0 131
  162.01945 22.0 115
  162.02614 18.0 94
  199.02548 21.0 110
  202.00215 19.0 99
  202.07808 20.0 105
  203.07671 16.0 84
  204.07924 29.0 152
  233.15706 20.0 105
  241.07602 16.0 84
  253.07173 38.0 199
  253.08231 16.0 84
  255.06905 18.0 94
  257.01755 17.0 89
  282.18079 16.0 84
  285.05466 17.0 89
  286.05609 24.0 126
  317.65479 23.0 120
  331.0715 33.0 173
  331.09402 33.0 173
  332.08209 43.0 225
  361.03204 19.0 99
  361.08578 53.0 277
  361.10077 21.0 110
  361.11679 20.0 105
  362.09427 16.0 84
  379.07947 16.0 84
  379.10367 77.0 403
  381.09836 17.0 89
  396.03879 49.0 256
  397.08511 18.0 94
  397.10895 51.0 267
  397.12955 30.0 157
  415.08765 33.0 173
  415.11295 124.0 649
  415.13074 36.0 188
//