MassBank Record: MSBNK-RIKEN-PR310482
ACCESSION: MSBNK-RIKEN-PR310482
RECORD_TITLE: Flavanone; 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$NAME: Flavanone
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C15H12O2
CH$EXACT_MASS: 224.259
CH$SMILES: O=C1CC(OC2=C1C=CC=C2)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
CH$LINK: INCHIKEY
ZONYXWQDUYMKFB-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.5
AC$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$FOCUSED_ION: PRECURSOR_M/Z 225.09101
PK$SPLASH: splash10-00b9-0970000000-9c5f6d7506f9ab31da67
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
52.91697 19.0 3
65.03166 19.0 3
65.04037 151.0 25
67.4681 17.0 3
77.03397 24.0 4
77.04039 25.0 4
79.05296 18.0 3
88.50744 33.0 5
91.04549 15.0 2
91.05114 57.0 9
91.05503 29.0 5
92.05731 25.0 4
93.0318 130.0 21
93.03699 80.0 13
94.04046 18.0 3
97.94409 17.0 3
102.96429 28.0 5
103.0142 27.0 4
103.05298 708.0 116
104.05607 50.0 8
105.03354 46.0 8
105.05265 18.0 3
105.06668 20.0 3
105.0742 47.0 8
106.04337 35.0 6
107.04747 32.0 5
107.05418 25.0 4
119.04488 40.0 7
119.0537 59.0 10
121.01109 56.0 9
121.0286 3992.0 656
121.08319 20.0 3
122.03287 318.0 52
122.04271 44.0 7
122.07591 22.0 4
122.75283 19.0 3
123.03323 20.0 3
124.08924 17.0 3
124.62569 21.0 3
124.99706 20.0 3
129.03563 23.0 4
131.02174 30.0 5
131.04358 468.0 77
131.05334 359.0 59
131.05853 121.0 20
132.02592 26.0 4
132.04988 92.0 15
132.0602 20.0 3
133.04745 28.0 5
137.22046 17.0 3
139.80205 20.0 3
147.03595 209.0 34
147.04675 438.0 72
147.84279 20.0 3
148.04222 19.0 3
148.0504 56.0 9
152.05943 31.0 5
152.06496 27.0 4
153.06061 50.0 8
153.07014 27.0 4
153.75127 24.0 4
154.0623 28.0 5
154.4053 27.0 4
155.09152 20.0 3
165.06384 30.0 5
165.08031 28.0 5
166.07697 39.0 6
167.07858 20.0 3
169.09488 27.0 4
169.10843 28.0 5
170.09404 34.0 6
175.35059 42.0 7
175.61432 17.0 3
177.06519 19.0 3
177.07256 26.0 4
178.02914 28.0 5
178.04401 32.0 5
178.0714 146.0 24
178.07988 316.0 52
178.08743 85.0 14
178.16225 18.0 3
179.05154 36.0 6
179.07805 255.0 42
179.08595 726.0 119
180.07928 30.0 5
180.08769 67.0 11
180.19321 18.0 3
181.04791 20.0 3
181.06543 178.0 29
181.09053 21.0 3
182.06795 20.0 3
182.08408 29.0 5
183.06891 42.0 7
183.08138 79.0 13
195.08434 32.0 5
197.09502 50.0 8
207.07713 375.0 62
207.08926 124.0 20
208.07971 117.0 19
208.09056 22.0 4
208.69522 38.0 6
210.06844 1774.0 291
210.18033 27.0 4
211.06467 98.0 16
211.07651 96.0 16
212.03987 20.0 3
212.06839 22.0 4
223.06171 21.0 3
223.07942 73.0 12
224.81636 18.0 3
225.05643 35.0 6
225.09096 6082.0 999
//