MassBank Record: MSBNK-RIKEN-PR309309
ACCESSION: MSBNK-RIKEN-PR309309
RECORD_TITLE: Naringenin; 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$NAME: Naringenin
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C15H12O5
CH$EXACT_MASS: 272.256
CH$SMILES: O=C2C=3C(O)=CC(O)=CC=3(OC(C1=CC=C(O)C=C1)C2)
CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
CH$LINK: INCHIKEY
FTVWIRXFELQLPI-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.96
AC$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$FOCUSED_ION: PRECURSOR_M/Z 271.0612
PK$SPLASH: splash10-0v4i-0930000000-4046bbe59d9e3300daf4
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
53.24114 27.0 3
63.02315 150.0 18
65.00248 295.0 36
65.04755 21.0 3
67.0211 19.0 2
73.11856 20.0 2
80.02556 24.0 3
81.03356 30.0 4
83.00897 89.0 11
83.01412 345.0 42
93.0322 891.0 108
107.01157 1912.0 233
108.01163 41.0 5
109.03253 72.0 9
117.0327 62.0 8
119.04884 4949.0 602
120.05243 354.0 43
120.0886 18.0 2
121.02458 25.0 3
121.05293 28.0 3
122.0637 28.0 3
124.01753 37.0 5
125.02031 138.0 17
125.03001 31.0 4
126.02318 21.0 3
126.02954 20.0 2
127.31879 18.0 2
129.97482 27.0 3
130.21935 18.0 2
133.02718 91.0 11
133.03516 18.0 2
136.01302 29.0 4
139.0773 36.0 4
139.61424 23.0 3
143.05042 106.0 13
143.05774 23.0 3
144.05363 24.0 3
145.03093 73.0 9
146.03394 18.0 2
147.04149 21.0 3
151.00249 8208.0 999
151.2514 28.0 3
152.00444 356.0 43
152.01268 195.0 24
153.0049 67.0 8
153.01749 20.0 2
153.10411 18.0 2
157.0607 25.0 3
161.05721 152.0 18
162.06026 27.0 3
162.06606 23.0 3
163.00092 30.0 4
165.01678 648.0 79
167.05621 22.0 3
169.05891 20.0 2
176.79582 20.0 2
177.01561 843.0 103
177.02264 562.0 68
178.01579 50.0 6
178.02664 114.0 14
182.07014 18.0 2
184.05022 50.0 6
185.05211 100.0 12
185.0614 136.0 17
186.06464 52.0 6
187.03185 53.0 6
187.04216 126.0 15
187.14082 34.0 4
188.26831 20.0 2
189.0419 19.0 2
199.0746 25.0 3
201.05244 61.0 7
212.04713 27.0 3
225.91606 20.0 2
225.98421 24.0 3
226.07173 22.0 3
227.06566 46.0 6
227.07492 71.0 9
228.07285 18.0 2
231.95284 27.0 3
253.05394 49.0 6
271.02344 26.0 3
271.06079 7924.0 964
271.1059 50.0 6
271.14526 24.0 3
//