MassBank Record: MSBNK-RIKEN-PR310822
ACCESSION: MSBNK-RIKEN-PR310822
RECORD_TITLE: N-Fructosyl isoleucylglutamate; 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$NAME: N-Fructosyl isoleucylglutamate
CH$COMPOUND_CLASS: N-Fructosyl peptides
CH$FORMULA: C17H30N2O10
CH$EXACT_MASS: 422.431
CH$SMILES: O=C(O)CCC(NC(=O)C(NCC1(O)(OCC(O)C(O)C1(O)))C(C)CC)C(=O)O
CH$IUPAC: InChI=1S/C17H30N2O10/c1-3-8(2)12(15(25)19-9(16(26)27)4-5-11(21)22)18-7-17(28)14(24)13(23)10(20)6-29-17/h8-10,12-14,18,20,23-24,28H,3-7H2,1-2H3,(H,19,25)(H,21,22)(H,26,27)
CH$LINK: INCHIKEY
OJDUYMYADCXNAN-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.07
AC$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$FOCUSED_ION: PRECURSOR_M/Z 423.1994
PK$SPLASH: splash10-0229-2357900000-b030323b7c5a175742a9
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
71.04711 25.0 168
86.10384 36.0 241
130.05109 16.0 107
161.11226 31.0 208
164.09973 20.0 134
192.10564 17.0 114
208.069 17.0 114
210.11949 22.0 148
228.08716 25.0 168
237.961 20.0 134
261.14706 36.0 241
292.1431 16.0 107
338.1633 22.0 148
339.14496 18.0 121
339.16 18.0 121
340.15106 39.0 261
359.19977 20.0 134
369.17365 49.0 329
387.18063 16.0 107
405.17923 62.0 416
421.22153 16.0 107
423.19955 149.0 999
//
system version 2.2.8-SNAPSHOT