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MassBank Record: PR303509

Osthole; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR303509
RECORD_TITLE: Osthole; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-0ufr-5900000000-ac99b31316f379baf9c2
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  63.0209 13.0 13
  77.00557 28.0 28
  77.02779 36.0 36
  77.03907 874.0 873
  77.05402 10.0 10
  78.04448 67.0 67
  89.03841 12.0 12
  89.04587 12.0 12
  90.04712 44.0 44
  102.03986 17.0 17
  102.04558 80.0 80
  102.87006 17.0 17
  103.05495 1000.0 999
  103.57541 11.0 11
  103.89143 10.0 10
  104.05849 34.0 34
  104.06691 12.0 12
  115.05538 36.0 36
  116.0627 12.0 12
  118.04481 26.0 26
  118.05103 14.0 14
  119.0462 13.0 13
  127.05154 12.0 12
  128.06067 15.0 15
  130.0737 15.0 15
  131.04936 414.0 414
  131.08275 21.0 21
  132.05411 59.0 59
  145.03658 12.0 12
  146.03278 21.0 21
  154.07831 20.0 20
  157.062 15.0 15
  161.09317 10.0 10
  170.07942 15.0 15
  220.30016 11.0 11
//

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