ACCESSION: MSBNK-RIKEN-PR302519
RECORD_TITLE: Flavanone; 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$NAME: Flavanone
CH$COMPOUND_CLASS: Flavanones
CH$FORMULA: C₁₅H₁₂O₂
CH$EXACT_MASS: 224.259
CH$SMILES: O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
CH$LINK: INCHIKEY ZONYXWQDUYMKFB-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 8.504216
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 225.0910061

PK$SPLASH: splash10-0fmi-1900000000-99b488b7e68f242332b6
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  52.98812 9.0 9
  54.37716 7.0 7
  65.03867 102.0 102
  66.04401 6.0 6
  70.6747 8.0 8
  77.03716 27.0 27
  79.05521 50.0 50
  80.06159 6.0 6
  91.05437 50.0 50
  93.00953 9.0 9
  93.01752 10.0 10
  93.03438 335.0 335
  94.03415 9.0 9
  94.03745 23.0 23
  101.03761 16.0 16
  102.04599 6.0 6
  103.03213 7.0 7
  103.04287 23.0 23
  103.0544 508.0 507
  104.05808 39.0 39
  105.03597 34.0 34
  105.06617 10.0 10
  107.05215 7.0 7
  107.34985 8.0 8
  113.41756 14.0 14
  115.05729 6.0 6
  118.744 6.0 6
  119.04908 6.0 6
  120.55381 5.0 5
  120.99583 6.0 6
  121.01505 21.0 21
  121.02882 1000.0 999
  122.02849 60.0 60
  122.03661 25.0 25
  123.03143 7.0 7
  125.76517 5.0 5
  127.05351 5.0 5
  128.12987 7.0 7
  130.03969 5.0 5
  131.03647 12.0 12
  131.04984 156.0 156
  132.04179 10.0 10
  132.0497 8.0 8
  135.17496 5.0 5
  147.02533 7.0 7
  147.04057 69.0 69
  151.05281 5.0 5
  151.05865 6.0 6
  152.04546 11.0 11
  153.04759 6.0 6
  153.05821 6.0 6
  153.06961 29.0 29
  154.08101 11.0 11
  155.07919 6.0 6
  164.06354 14.0 14
  165.06618 21.0 21
  165.07457 10.0 10
  169.10466 6.0 6
  176.04959 12.0 12
  176.06027 9.0 9
  177.07016 23.0 23
  178.05753 7.0 7
  178.07903 397.0 397
  179.06613 21.0 21
  179.08635 157.0 157
  180.08455 13.0 13
  181.03589 7.0 7
  181.06256 162.0 162
  181.84608 12.0 12
  182.0739 63.0 63
  183.07309 17.0 17
  192.05426 9.0 9
  195.07314 8.0 8
  207.0773 26.0 26
  207.08508 26.0 26
  208.08456 13.0 13
  209.05902 15.0 15
  209.06802 11.0 11
  210.06981 128.0 128
  211.07117 10.0 10
  223.07547 12.0 12
  224.07399 5.0 5
//