MassBank Record: MSBNK-RIKEN-PR310497
ACCESSION: MSBNK-RIKEN-PR310497
RECORD_TITLE: Osthole; 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$NAME: Osthole
CH$COMPOUND_CLASS: Coumarin and derivatives
CH$FORMULA: C15H16O3
CH$EXACT_MASS: 244.29
CH$SMILES: COC1=CC=C2C=CC(=O)OC2=C1CC=C(C)C
CH$IUPAC: InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
CH$LINK: INCHIKEY
MBRLOUHOWLUMFF-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.75
AC$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$FOCUSED_ION: PRECURSOR_M/Z 245.11722
PK$SPLASH: splash10-000i-0910000000-a9c3d39abb97d99aaacd
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
52.26075 28.0 1
67.01083 18.0 1
76.19703 18.0 1
77.0356 138.0 4
77.04016 432.0 14
77.81899 17.0 1
78.03757 17.0 1
79.05262 18.0 1
87.58042 27.0 1
90.04888 19.0 1
91.05618 18.0 1
92.57523 35.0 1
100.25081 20.0 1
102.04813 21.0 1
102.9964 17.0 1
103.02705 21.0 1
103.04467 75.0 2
103.05485 1796.0 57
103.07267 18.0 1
103.09087 49.0 2
104.05939 172.0 5
105.05893 50.0 2
105.06907 225.0 7
105.40701 18.0 1
106.17527 19.0 1
107.80006 18.0 1
110.9201 18.0 1
112.75124 20.0 1
115.05318 51.0 2
115.06588 29.0 1
116.03232 39.0 1
116.05637 20.0 1
117.07243 49.0 2
118.01263 18.0 1
118.07307 17.0 1
120.83072 19.0 1
121.02876 22.0 1
121.0627 25.0 1
123.36533 21.0 1
125.96556 28.0 1
127.04967 20.0 1
128.06181 17.0 1
130.44156 20.0 1
130.89485 21.0 1
131.0488 12107.0 385
131.94421 41.0 1
132.05263 1315.0 42
132.85057 39.0 1
133.05035 50.0 2
133.06517 270.0 9
134.05185 22.0 1
134.06216 26.0 1
134.06793 17.0 1
140.09563 19.0 1
140.6143 19.0 1
141.0661 22.0 1
142.50357 17.0 1
142.54265 17.0 1
145.42017 35.0 1
147.04265 50.0 2
147.07854 17.0 1
148.04788 22.0 1
151.53905 21.0 1
152.04695 24.0 1
156.77188 18.0 1
157.06987 20.0 1
158.98572 27.0 1
159.01938 18.0 1
159.04413 1411.0 45
160.0385 20.0 1
160.04929 130.0 4
160.56822 29.0 1
160.9351 23.0 1
161.05989 950.0 30
161.59007 21.0 1
162.04753 18.0 1
162.06424 83.0 3
162.13702 28.0 1
162.67923 17.0 1
163.05513 22.0 1
168.07285 18.0 1
172.04959 22.0 1
173.09816 34.0 1
173.20721 32.0 1
183.56018 34.0 1
185.04655 17.0 1
185.10292 18.0 1
186.10097 18.0 1
187.03783 187.0 6
187.33893 17.0 1
188.0509 17.0 1
188.69148 45.0 1
188.82419 18.0 1
188.89645 17.0 1
189.05472 31419.0 999
189.09393 802.0 26
189.30545 52.0 2
189.65683 19.0 1
189.75266 21.0 1
190.05887 4024.0 128
190.23901 26.0 1
190.995 21.0 1
191.03999 30.0 1
191.06171 312.0 10
191.07426 50.0 2
191.29962 18.0 1
191.43513 22.0 1
191.45787 25.0 1
191.60315 17.0 1
191.80995 20.0 1
192.06033 40.0 1
192.20734 17.0 1
192.27527 17.0 1
192.5305 17.0 1
197.06007 22.0 1
201.10333 29.0 1
203.06116 54.0 2
203.07574 242.0 8
205.08281 33.0 1
205.49095 26.0 1
209.09886 29.0 1
213.08881 45.0 1
214.09799 18.0 1
218.84482 25.0 1
228.53073 24.0 1
234.8985 24.0 1
236.22313 20.0 1
236.75778 17.0 1
244.11606 34.0 1
245.01845 20.0 1
245.11761 7528.0 239
245.15985 94.0 3
//