ACCESSION: MSBNK-RIKEN-PR303508
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: registered in RIKEN PlaSMA

CH$NAME: Osthole
CH$COMPOUND_CLASS: Coumarins and derivatives
CH$FORMULA: C₁₅H₁₆O₃
CH$EXACT_MASS: 244.29
CH$SMILES: COC1=C(CC=C(C)C)C2=C(C=CC(=O)O2)C=C1
CH$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 8.74705
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 245.1172208

PK$SPLASH: splash10-0fc0-6900000000-feae9e38e5d26448af12
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  51.02045 16.0 16
  64.04709 10.0 10
  64.27908 13.0 13
  76.02824 9.0 9
  77.02668 9.0 9
  77.03793 1000.0 999
  77.1147 10.0 10
  78.03972 21.0 21
  78.04393 33.0 33
  81.0312 13.0 13
  89.03799 10.0 10
  90.04385 57.0 57
  91.04948 13.0 13
  91.05675 14.0 14
  101.0379 12.0 12
  102.04025 27.0 27
  102.04785 86.0 86
  103.05518 727.0 726
  104.0562 94.0 94
  105.03019 11.0 11
  115.05372 21.0 21
  116.04786 19.0 19
  116.38392 12.0 12
  117.02816 18.0 18
  117.06881 17.0 17
  118.04598 10.0 10
  127.05693 10.0 10
  128.05873 13.0 13
  128.06577 9.0 9
  131.01346 14.0 14
  131.05031 534.0 533
  131.08209 11.0 11
  132.04527 9.0 9
  132.05426 37.0 37
  133.04915 10.0 10
  134.03072 19.0 19
  141.06276 12.0 12
  145.03047 17.0 17
  146.03603 26.0 26
  160.05444 28.0 28
  189.0448 9.0 9
  189.06371 30.0 30
  245.10924 48.0 48
  245.1174 115.0 115
//