MassBank Record: MSBNK-RIKEN-PR310817
ACCESSION: MSBNK-RIKEN-PR310817
RECORD_TITLE: N-Fructosyl alliin - H2O; 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$NAME: N-Fructosyl alliin - H2O
CH$COMPOUND_CLASS: N-Fructosyl peptides
CH$FORMULA: C12H19NO7S
CH$EXACT_MASS: 321.349
CH$SMILES: C\C=C\S(=O)CC(N\C=C1\OCC(O)C(O)C1O)C(O)=O
CH$IUPAC: InChI=1S/C12H19NO7S/c1-2-3-21(19)6-7(12(17)18)13-4-9-11(16)10(15)8(14)5-20-9/h2-4,7-8,10-11,13-16H,5-6H2,1H3,(H,17,18)/b3-2+,9-4+
CH$LINK: INCHIKEY
OQAFURZDHYCZMF-DSXPNFDZSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.86
AC$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$FOCUSED_ION: PRECURSOR_M/Z 322.0964
PK$SPLASH: splash10-00di-1459000000-f914de4782d96d03f3ea
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
53.66741 17.0 4
58.99524 24.0 5
70.7615 16.0 4
73.00771 26.0 6
73.0148 63.0 14
73.02411 16.0 4
73.03097 54.0 12
75.02737 23.0 5
82.06599 30.0 7
84.08609 20.0 5
86.98545 17.0 4
87.03705 17.0 4
88.02339 81.0 18
88.04179 62.0 14
89.03964 33.0 7
91.01023 73.0 16
91.0202 250.0 56
93.02637 19.0 4
94.06533 16.0 4
94.66383 19.0 4
96.04265 20.0 5
97.02971 17.0 4
97.03407 22.0 5
98.05611 39.0 9
99.04758 25.0 6
101.02845 23.0 5
103.04233 19.0 4
104.05025 16.0 4
108.04967 16.0 4
109.03256 19.0 4
109.04765 19.0 4
110.0264 19.0 4
110.03695 17.0 4
110.06152 114.0 26
112.02306 21.0 5
114.03758 21.0 5
114.0563 39.0 9
115.03847 17.0 4
115.04512 17.0 4
120.04176 18.0 4
121.07224 16.0 4
124.02625 16.0 4
124.03773 17.0 4
124.07801 18.0 4
126.03486 23.0 5
126.05359 21.0 5
127.10246 20.0 5
128.03503 19.0 4
128.05428 18.0 4
130.03464 18.0 4
131.01712 24.0 5
132.04739 25.0 6
133.01443 30.0 7
134.02783 132.0 30
134.03601 31.0 7
135.06631 24.0 5
136.04062 16.0 4
138.05559 19.0 4
143.05554 17.0 4
144.04604 17.0 4
144.06805 22.0 5
146.02733 23.0 5
147.98355 25.0 6
148.02013 59.0 13
150.03476 20.0 5
150.0517 37.0 8
152.06987 54.0 12
153.005 18.0 4
154.03763 17.0 4
154.04901 75.0 17
155.05034 25.0 6
155.61115 17.0 4
156.0659 71.0 16
158.02789 27.0 6
160.03806 16.0 4
160.04663 29.0 7
161.04684 17.0 4
161.0544 39.0 9
162.10219 18.0 4
166.04988 61.0 14
168.06622 181.0 41
169.06224 16.0 4
172.04802 21.0 5
178.05385 325.0 73
178.08432 18.0 4
180.01682 24.0 5
185.10078 18.0 4
186.08685 17.0 4
188.09929 16.0 4
190.03825 19.0 4
190.05585 18.0 4
196.04736 42.0 9
196.06409 153.0 34
199.08488 31.0 7
200.04317 35.0 8
201.99634 18.0 4
204.08627 17.0 4
204.11081 29.0 7
207.06694 42.0 9
210.05763 26.0 6
213.24062 20.0 5
214.07353 94.0 21
214.08235 52.0 12
215.07965 23.0 5
218.08777 16.0 4
224.04793 17.0 4
224.06952 41.0 9
224.08199 31.0 7
224.09785 86.0 19
225.07149 18.0 4
226.06789 19.0 4
226.08354 16.0 4
228.05774 36.0 8
228.06929 50.0 11
232.02751 18.0 4
232.05797 19.0 4
232.07271 229.0 52
232.08409 649.0 146
232.97537 22.0 5
233.08217 96.0 22
233.12204 17.0 4
233.70757 18.0 4
234.04466 17.0 4
234.0854 19.0 4
234.22475 20.0 5
240.07172 20.0 5
242.09163 86.0 19
248.8833 38.0 9
249.05544 18.0 4
250.0755 102.0 23
251.05766 16.0 4
251.09297 20.0 5
256.06766 58.0 13
256.07913 21.0 5
257.06412 20.0 5
258.07074 16.0 4
258.09061 20.0 5
259.08582 20.0 5
260.05341 17.0 4
260.06598 23.0 5
261.07355 23.0 5
268.06403 31.0 7
276.08377 17.0 4
276.09308 28.0 6
277.10559 18.0 4
278.07608 26.0 6
278.1124 30.0 7
280.09875 29.0 7
280.11349 23.0 5
293.10098 24.0 5
294.0722 24.0 5
295.10828 21.0 5
304.08981 66.0 15
304.10156 16.0 4
305.0947 54.0 12
315.95145 19.0 4
322.05286 44.0 10
322.09616 4434.0 999
//