MassBank Record: MSBNK-RIKEN-PR303362
ACCESSION: MSBNK-RIKEN-PR303362
RECORD_TITLE: NP-000002(10); 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: registered in RIKEN PlaSMA
CH$NAME: NP-000002(10)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.522
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2
CH$LINK: INCHIKEY
FIAAVMJLAGNUKW-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.302967
AC$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$FOCUSED_ION: PRECURSOR_M/Z 595.1657467
PK$SPLASH: splash10-002b-0049000000-d03e9342088b01b7c96e
PK$NUM_PEAK: 234
PK$PEAK: m/z int. rel.int.
73.02774 23.0 23
81.0337 16.0 16
84.01694 24.0 24
85.03219 34.0 34
93.03762 32.0 32
119.04674 40.0 40
121.02654 125.0 125
121.03554 28.0 28
131.05415 24.0 24
163.03773 20.0 20
174.02725 74.0 74
175.00139 19.0 19
175.04155 27.0 27
177.02155 25.0 25
179.0387 39.0 39
187.03661 105.0 105
189.01492 29.0 29
189.02304 19.0 19
190.04056 26.0 26
191.03696 26.0 26
193.6387 23.0 23
197.4133 19.0 19
198.03694 29.0 29
201.00661 17.0 17
201.06308 20.0 20
203.02429 21.0 21
203.03633 35.0 35
203.04547 32.0 32
204.04181 23.0 23
205.04686 35.0 35
207.03648 33.0 33
211.04147 57.0 57
212.08549 20.0 20
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215.03683 37.0 37
219.00516 38.0 38
219.02975 73.0 73
219.04211 32.0 32
220.06461 30.0 30
220.55133 23.0 23
223.11256 23.0 23
225.06302 26.0 26
229.04887 55.0 55
231.03154 22.0 22
233.00969 19.0 19
233.03973 19.0 19
233.05371 40.0 40
239.02797 31.0 31
239.04001 30.0 30
243.02676 40.0 40
247.06982 18.0 18
253.09444 25.0 25
254.42519 19.0 19
255.02966 86.0 86
255.03879 34.0 34
255.07307 29.0 29
257.05081 27.0 27
257.06094 40.0 40
262.06674 28.0 28
262.30847 16.0 16
263.06805 33.0 33
263.08023 17.0 17
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268.06479 27.0 27
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272.50684 29.0 29
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295.05887 1000.0 999
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320.07245 105.0 105
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322.04672 26.0 26
322.07529 171.0 171
322.09033 47.0 47
323.02713 19.0 19
323.04218 34.0 34
323.08682 124.0 124
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325.01385 20.0 20
325.05746 148.0 148
325.07428 656.0 655
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327.07092 38.0 38
327.08289 46.0 46
328.06619 22.0 22
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333.08417 197.0 197
334.0835 26.0 26
335.07129 45.0 45
335.09717 146.0 146
336.07996 16.0 16
337.06989 185.0 185
337.08563 111.0 111
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347.11591 30.0 30
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//