ACCESSION: MSBNK-RIKEN-PR311075
RECORD_TITLE: Coumestan base + 2O; 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-2

CH$NAME: Coumestan base + 2O
CH$COMPOUND_CLASS: Coumarin and derivatives
CH$FORMULA: C₁₅H₈O₅
CH$EXACT_MASS: 268.224
CH$SMILES: O=C3OC=1C=C(O)C=CC=1C=4OC=2C=C(O)C=CC=2C3=4
CH$IUPAC: InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
CH$LINK: INCHIKEY ZZIALNLLNHEQPJ-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 5.97
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 269.045

PK$SPLASH: splash10-014i-0490000000-b2e4b300665e4169f0b7
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  67.02278 32.0 5
  68.99213 20.0 3
  69.0355 26.0 4
  91.05294 35.0 6
  91.05923 24.0 4
  94.03574 20.0 3
  95.06182 18.0 3
  103.05443 18.0 3
  103.0623 21.0 3
  109.02617 21.0 3
  109.10255 17.0 3
  115.05688 211.0 35
  116.05158 22.0 4
  119.04663 57.0 9
  122.03244 27.0 4
  127.05007 28.0 5
  127.058 60.0 10
  128.05823 140.0 23
  128.06563 135.0 22
  129.06383 17.0 3
  129.07318 17.0 3
  131.05011 55.0 9
  131.07552 17.0 3
  135.03062 18.0 3
  139.06207 20.0 3
  139.67679 35.0 6
  141.0674 173.0 29
  141.07329 216.0 36
  141.08263 20.0 3
  142.06454 21.0 3
  142.07657 41.0 7
  143.05219 37.0 6
  144.05559 18.0 3
  144.06119 17.0 3
  145.02925 36.0 6
  147.03842 21.0 3
  147.04906 18.0 3
  148.56653 18.0 3
  148.99454 18.0 3
  149.02475 64.0 11
  149.03284 17.0 3
  150.21967 36.0 6
  151.05482 18.0 3
  151.06046 17.0 3
  152.06674 43.0 7
  152.9995 36.0 6
  153.0192 191.0 32
  155.05659 24.0 4
  155.75014 22.0 4
  156.06361 17.0 3
  157.06395 307.0 51
  158.06834 42.0 7
  158.07729 28.0 5
  159.03935 52.0 9
  161.0258 17.0 3
  165.02599 21.0 3
  167.05496 20.0 3
  168.05466 79.0 13
  169.0583 60.0 10
  169.06433 176.0 29
  169.9039 23.0 4
  170.07199 44.0 7
  173.06557 23.0 4
  175.41017 20.0 3
  179.0536 20.0 3
  180.14632 19.0 3
  183.03915 58.0 10
  183.12192 25.0 4
  185.04352 37.0 6
  185.06612 54.0 9
  186.05511 17.0 3
  186.06709 18.0 3
  187.03828 18.0 3
  189.13249 31.0 5
  194.2605 19.0 3
  195.02475 18.0 3
  195.04131 28.0 5
  196.05574 19.0 3
  197.05901 1133.0 188
  197.78461 19.0 3
  198.06396 158.0 26
  198.08073 28.0 5
  207.48656 20.0 3
  211.05028 32.0 5
  212.04802 33.0 5
  212.86136 23.0 4
  213.05449 904.0 150
  213.74585 21.0 3
  214.04543 23.0 4
  214.05943 228.0 38
  214.54538 18.0 3
  215.06277 16.0 3
  215.07317 66.0 11
  215.58136 20.0 3
  216.06459 53.0 9
  216.07225 37.0 6
  225.05792 212.0 35
  225.07262 17.0 3
  226.05185 38.0 6
  226.06038 46.0 8
  226.0686 38.0 6
  228.04822 17.0 3
  237.65253 29.0 5
  241.03346 82.0 14
  241.05029 700.0 116
  241.07578 21.0 3
  242.04231 30.0 5
  242.05421 102.0 17
  242.24854 17.0 3
  243.06355 111.0 18
  243.15248 20.0 3
  244.09328 19.0 3
  244.41939 17.0 3
  251.16402 32.0 5
  251.48103 25.0 4
  252.04625 18.0 3
  252.39723 18.0 3
  253.02933 24.0 4
  253.05055 66.0 11
  254.04597 17.0 3
  267.02609 39.0 6
  268.03644 207.0 34
  268.05945 21.0 3
  269.0061 45.0 7
  269.0145 16.0 3
  269.04498 6005.0 999
  269.17642 19.0 3
//