MassBank Record: MSBNK-RIKEN-PR310496
ACCESSION: MSBNK-RIKEN-PR310496
RECORD_TITLE: Isofraxidin; 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$NAME: Isofraxidin
CH$COMPOUND_CLASS: Coumarin and derivatives
CH$FORMULA: C11H10O5
CH$EXACT_MASS: 222.196
CH$SMILES: COC1=CC2=C(OC(=O)C=C2)C(OC)=C1O
CH$IUPAC: InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
CH$LINK: INCHIKEY
HOEVRHHMDJKUMZ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.28
AC$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$FOCUSED_ION: PRECURSOR_M/Z 223.0601
PK$SPLASH: splash10-00di-0590000000-716a4c0564320a42e46c
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
76.02979 24.0 1
76.03506 51.0 3
77.02203 17.0 1
77.03928 66.0 3
77.14107 18.0 1
78.04844 412.0 21
79.05361 41.0 2
80.02888 21.0 1
84.59874 17.0 1
88.02995 28.0 1
89.03306 22.0 1
89.03902 60.0 3
90.04138 23.0 1
91.01888 21.0 1
92.02298 21.0 1
94.0393 68.0 3
95.04551 19.0 1
96.05363 30.0 1
104.02376 23.0 1
104.93797 42.0 2
105.0291 64.0 3
105.03456 50.0 2
106.03192 32.0 2
106.04395 307.0 15
106.98383 29.0 1
107.01912 17.0 1
107.03688 40.0 2
107.05051 782.0 39
108.01656 53.0 3
109.03103 40.0 2
111.73354 19.0 1
111.86708 18.0 1
112.20924 27.0 1
114.88541 17.0 1
116.0294 71.0 4
117.032 179.0 9
118.03194 23.0 1
118.03901 84.0 4
118.04533 35.0 2
119.04125 22.0 1
119.05241 21.0 1
119.88908 17.0 1
120.01608 21.0 1
120.02605 22.0 1
121.02527 31.0 2
121.03376 18.0 1
122.02816 20.0 1
122.03594 17.0 1
123.03875 81.0 4
123.0452 79.0 4
123.05308 18.0 1
124.0563 21.0 1
125.31706 26.0 1
127.68349 17.0 1
131.11517 21.0 1
132.01895 75.0 4
133.02724 482.0 24
133.04289 19.0 1
134.03462 751.0 38
135.0145 18.0 1
135.04245 336.0 17
135.04977 198.0 10
135.34218 17.0 1
136.05258 76.0 4
136.99956 20.0 1
137.01859 42.0 2
137.02797 20.0 1
137.99747 21.0 1
138.02943 26.0 1
138.96622 18.0 1
141.95624 30.0 1
143.95464 24.0 1
144.0181 78.0 4
144.39899 23.0 1
145.02708 53.0 3
145.03526 35.0 2
146.03349 92.0 5
146.12291 26.0 1
147.04079 18.0 1
148.01949 21.0 1
148.04941 21.0 1
148.05685 18.0 1
149.02136 66.0 3
150.032 79.0 4
150.04269 20.0 1
151.03485 53.0 3
151.04413 62.0 3
152.04137 63.0 3
153.05185 36.0 2
160.01375 39.0 2
160.02438 19.0 1
161.02371 203.0 10
162.00618 27.0 1
162.03105 2437.0 122
162.05453 82.0 4
162.09161 19.0 1
162.9209 17.0 1
162.99918 22.0 1
163.01772 17.0 1
163.03818 1216.0 61
163.73676 20.0 1
164.04317 193.0 10
165.0155 75.0 4
165.02386 75.0 4
165.03619 28.0 1
165.05022 24.0 1
165.55997 55.0 3
165.72235 17.0 1
166.06895 20.0 1
167.05826 19.0 1
167.0694 102.0 5
168.07518 54.0 3
176.03589 24.0 1
176.56149 36.0 2
177.04387 33.0 2
177.05554 33.0 2
178.02333 78.0 4
178.02975 186.0 9
178.06926 41.0 2
178.40793 23.0 1
178.96317 18.0 1
179.03209 673.0 34
179.0722 35.0 2
180.02985 37.0 2
180.04427 145.0 7
180.05515 23.0 1
180.41386 20.0 1
181.03432 15.0 1
181.04384 54.0 3
181.29051 31.0 2
190.02667 2217.0 111
190.20486 21.0 1
191.01974 112.0 6
191.03198 242.0 12
191.04417 32.0 2
191.07283 17.0 1
191.74971 21.0 1
192.04399 87.0 4
193.01543 19.0 1
194.05167 40.0 2
194.06155 106.0 5
195.06337 212.0 11
195.07457 43.0 2
195.13715 18.0 1
196.06953 19.0 1
204.09285 20.0 1
205.01082 18.0 1
207.01469 82.0 4
207.03108 860.0 43
208.00195 37.0 2
208.03606 1587.0 79
208.10567 17.0 1
209.04146 74.0 4
209.05077 49.0 2
218.27513 17.0 1
218.29938 17.0 1
221.38826 24.0 1
222.05276 468.0 23
222.06702 58.0 3
222.48874 17.0 1
222.9772 17.0 1
223.0295 23.0 1
223.06087 19990.0 999
223.10387 378.0 19
223.14821 25.0 1
//