MassBank Record: MSBNK-RIKEN-PR310825
ACCESSION: MSBNK-RIKEN-PR310825
RECORD_TITLE: N-Fructosyl isoleucine; 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$NAME: N-Fructosyl isoleucine
CH$COMPOUND_CLASS: N-Fructosyl amino acids
CH$FORMULA: C12H23NO7
CH$EXACT_MASS: 293.316
CH$SMILES: O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))C(C)CC
CH$IUPAC: InChI=1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)
CH$LINK: INCHIKEY
VYGRYVGDPYFVCA-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.99
AC$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-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 276.1445
PK$SPLASH: splash10-004i-1290000000-f26bee7a40a8bedc48ca
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
71.05087 16.0 6
81.03478 16.0 6
85.03242 32.0 13
86.04133 20.0 8
86.09642 199.0 81
87.02954 181.0 74
88.0363 47.0 19
88.04053 47.0 19
88.04582 22.0 9
89.01427 17.0 7
95.08402 16.0 6
96.04424 17.0 7
96.08407 31.0 13
97.02422 39.0 16
97.03031 40.0 16
97.04564 30.0 12
97.05465 26.0 11
98.02988 22.0 9
98.05215 49.0 20
98.05777 15.0 6
98.08247 22.0 9
98.09595 61.0 25
99.04147 27.0 11
101.01435 59.0 24
109.02913 29.0 12
112.0298 30.0 12
112.04012 105.0 43
114.05249 16.0 6
114.05879 33.0 13
115.03645 18.0 7
115.5367 21.0 9
116.10381 24.0 10
124.0686 18.0 7
127.04034 18.0 7
129.05344 33.0 13
129.11351 17.0 7
132.10204 185.0 75
132.10942 40.0 16
138.05995 23.0 9
138.06833 20.0 8
138.09352 24.0 10
142.11983 18.0 7
143.05951 40.0 16
143.06964 30.0 12
144.06963 23.0 9
144.10341 85.0 35
145.04062 25.0 10
145.06151 20.0 8
145.10027 25.0 10
145.10854 17.0 7
146.11969 30.0 12
156.05537 24.0 10
158.12486 20.0 8
161.06883 104.0 42
164.09352 20.0 8
164.10539 31.0 13
164.11342 107.0 43
166.1226 35.0 14
168.10263 20.0 8
170.12415 18.0 7
174.07191 18.0 7
174.11441 25.0 10
194.11508 21.0 9
194.12436 33.0 13
198.10687 21.0 9
210.10883 64.0 26
210.12267 16.0 6
212.12827 247.0 100
212.14452 16.0 6
213.13937 62.0 25
230.11023 23.0 9
230.13763 617.0 251
231.11098 26.0 11
231.14156 75.0 30
231.15645 76.0 31
232.07266 16.0 6
236.92044 17.0 7
240.11235 17.0 7
241.12451 23.0 9
247.91194 22.0 9
248.1418 46.0 19
248.16838 45.0 18
249.15376 25.0 10
258.08292 17.0 7
258.12943 553.0 225
258.13974 347.0 141
259.11948 17.0 7
259.13849 168.0 68
260.13431 27.0 11
273.3251 17.0 7
276.0972 40.0 16
276.11823 55.0 22
276.14539 2460.0 999
//
system version 2.2.8-SNAPSHOT