MassBank Record: MSBNK-RIKEN-PR308795
ACCESSION: MSBNK-RIKEN-PR308795
RECORD_TITLE: Eriodictyol-7-O-neohesperidoside; 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-1
CH$NAME: Eriodictyol-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C27H32O15
CH$EXACT_MASS: 596.538
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3
CH$LINK: INCHIKEY
OBKKEZLIABHSGY-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.04
AC$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$FOCUSED_ION: PRECURSOR_M/Z 595.16684
PK$SPLASH: splash10-0002-0510390000-58361cf9ba68f0998b39
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
71.01005 23.0 2
83.01564 41.0 4
99.00818 26.0 2
107.01532 95.0 9
108.9924 35.0 3
109.001 19.0 2
109.03106 20.0 2
117.13521 27.0 2
125.01784 20.0 2
131.01736 22.0 2
131.03151 39.0 4
135.00252 21.0 2
135.04329 1342.0 121
135.05429 101.0 9
136.04808 119.0 11
139.04442 27.0 2
149.0229 20.0 2
151.00175 3642.0 329
152.00327 81.0 7
152.01218 34.0 3
152.66861 28.0 3
159.04167 26.0 2
161.02289 225.0 20
164.0101 63.0 6
169.01163 34.0 3
172.08087 45.0 4
173.02094 34.0 3
175.00081 90.0 8
176.00101 27.0 2
177.02411 89.0 8
178.02299 19.0 2
179.03419 53.0 5
183.06409 35.0 3
188.69835 21.0 2
189.02132 47.0 4
190.9994 41.0 4
193.01012 272.0 25
194.00958 53.0 5
195.04076 18.0 2
197.91249 20.0 2
199.03831 27.0 2
201.0247 84.0 8
202.02257 25.0 2
203.13939 21.0 2
203.99879 20.0 2
205.00978 205.0 19
211.02615 82.0 7
212.03191 20.0 2
216.01382 29.0 3
217.01129 40.0 4
219.01686 18.0 2
226.0544 35.0 3
235.02454 509.0 46
236.02968 49.0 4
236.89722 24.0 2
237.02309 21.0 2
242.05025 27.0 2
243.05592 25.0 2
243.06563 31.0 3
251.87787 24.0 2
258.04828 24.0 2
259.14844 29.0 3
269.03085 26.0 2
269.04236 18.0 2
269.05951 20.0 2
270.04089 20.0 2
270.05447 20.0 2
277.03394 48.0 4
279.04745 46.0 4
279.55658 26.0 2
284.0387 23.0 2
285.03937 169.0 15
285.05905 27.0 2
287.04971 447.0 40
288.05328 39.0 4
288.07141 45.0 4
295.04016 114.0 10
296.04251 74.0 7
297.01505 30.0 3
297.039 18.0 2
311.04068 18.0 2
311.05322 63.0 6
313.0513 23.0 2
324.37042 35.0 3
327.05591 20.0 2
333.29269 30.0 3
334.29202 36.0 3
334.70526 19.0 2
337.05109 27.0 2
339.04352 45.0 4
339.06387 256.0 23
340.07397 68.0 6
341.08481 48.0 4
341.52893 30.0 3
343.09311 20.0 2
350.37027 24.0 2
351.07013 23.0 2
357.08105 129.0 12
358.09283 23.0 2
359.06741 20.0 2
363.0687 19.0 2
381.07199 18.0 2
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415.08566 21.0 2
431.10049 18.0 2
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441.09479 99.0 9
441.11813 27.0 2
442.10413 67.0 6
443.10342 22.0 2
446.9447 28.0 3
453.51947 18.0 2
459.02576 18.0 2
459.1152 2830.0 256
460.1181 651.0 59
461.11292 105.0 9
462.08688 24.0 2
462.11444 26.0 2
465.77402 27.0 2
466.60388 23.0 2
473.11533 61.0 6
485.10907 18.0 2
486.13889 20.0 2
503.32443 20.0 2
503.83972 18.0 2
550.15558 20.0 2
567.09479 20.0 2
577.13678 44.0 4
577.17175 18.0 2
578.17462 21.0 2
587.36316 27.0 2
591.37836 18.0 2
591.57898 19.0 2
593.15094 50.0 5
594.14429 188.0 17
594.17285 20.0 2
595.07715 27.0 2
595.16577 11054.0 999
//