MassBank Record: MSBNK-RIKEN-PR310937
ACCESSION: MSBNK-RIKEN-PR310937
RECORD_TITLE: Flavonol base + 4O, O-Hex-dHex, O-Hex; 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$NAME: Flavonol base + 4O, O-Hex-dHex, O-Hex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C33H40O21
CH$EXACT_MASS: 772.662
CH$SMILES: O=C4C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC5=CC(OC3OC(CO)C(O)C(O)C3(O))=CC(O)=C45)C=6C=CC(O)=C(O)C=6
CH$IUPAC: InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3
CH$LINK: INCHIKEY
SPUFXPFDJYNCFD-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.39
AC$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$FOCUSED_ION: PRECURSOR_M/Z 773.2141
PK$SPLASH: splash10-0udi-0009100100-0819c5a3f20303ac2ef4
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
55.03821 17.0 1
60.57982 20.0 1
62.17111 24.0 2
71.04951 18.0 1
71.05416 20.0 1
83.04614 32.0 2
85.02976 140.0 9
85.03396 37.0 2
85.93598 25.0 2
86.02824 18.0 1
97.02782 18.0 1
104.04267 21.0 1
111.04128 18.0 1
111.0488 18.0 1
115.64803 22.0 1
127.03799 98.0 6
129.05331 525.0 33
130.0576 50.0 3
145.03609 20.0 1
145.04834 85.0 5
146.95857 38.0 2
147.06544 431.0 27
148.06213 21.0 1
153.55696 21.0 1
163.06075 76.0 5
163.0704 66.0 4
168.08607 17.0 1
174.46419 21.0 1
188.18755 22.0 1
190.08878 35.0 2
194.40161 18.0 1
195.07637 19.0 1
203.04854 25.0 2
207.0854 27.0 2
211.0587 20.0 1
212.17505 25.0 2
217.06131 26.0 2
217.66187 19.0 1
225.07822 24.0 2
226.08324 31.0 2
231.08759 29.0 2
235.63109 23.0 1
243.08958 17.0 1
255.08688 187.0 12
257.09 23.0 1
270.92322 21.0 1
273.09122 43.0 3
273.10648 72.0 5
274.09964 17.0 1
288.19659 18.0 1
298.18863 23.0 1
302.96527 31.0 2
302.98178 56.0 4
303.00616 90.0 6
303.017 80.0 5
303.04956 15734.0 999
303.09619 62.0 4
303.81552 18.0 1
303.99121 27.0 2
304.00174 23.0 1
304.05377 3448.0 219
304.26508 18.0 1
304.6658 17.0 1
304.94464 24.0 2
305.05621 418.0 27
305.45932 22.0 1
306.05731 93.0 6
309.12152 264.0 17
310.11612 65.0 4
310.12833 24.0 2
312.13138 20.0 1
313.13062 18.0 1
315.0325 26.0 2
318.39688 23.0 1
319.15546 28.0 2
325.09177 22.0 1
325.11945 20.0 1
327.04971 20.0 1
341.41107 20.0 1
343.28497 20.0 1
345.05786 89.0 6
346.06253 19.0 1
355.08594 18.0 1
358.00201 20.0 1
369.07053 19.0 1
371.76855 17.0 1
372.17203 21.0 1
377.43591 17.0 1
398.98682 21.0 1
413.08997 18.0 1
431.48077 20.0 1
434.72751 31.0 2
435.15234 20.0 1
447.08728 39.0 2
448.08273 17.0 1
449.10907 165.0 10
449.13675 44.0 3
450.09241 97.0 6
450.11389 49.0 3
450.13367 19.0 1
455.06375 20.0 1
465.04074 18.0 1
465.0545 21.0 1
465.10544 1235.0 78
466.06671 17.0 1
466.10736 261.0 17
466.13196 90.0 6
467.10574 27.0 2
467.11945 23.0 1
468.08087 24.0 2
468.11862 17.0 1
471.1427 20.0 1
471.16595 79.0 5
473.16913 18.0 1
474.18042 23.0 1
489.09131 22.0 1
492.19519 17.0 1
496.2027 17.0 1
501.73666 27.0 2
507.11652 18.0 1
546.82031 20.0 1
569.41882 20.0 1
579.70441 41.0 3
588.42267 17.0 1
593.16022 20.0 1
604.27789 20.0 1
611.1579 625.0 40
611.18292 88.0 6
612.12769 34.0 2
612.16931 335.0 21
613.16296 79.0 5
613.18634 34.0 2
627.11615 20.0 1
627.16113 388.0 25
627.19873 18.0 1
628.15173 96.0 6
628.1701 31.0 2
629.1413 17.0 1
629.16705 38.0 2
644.75653 51.0 3
680.96509 31.0 2
773.13739 92.0 6
773.2146 3564.0 226
//