ACCESSION: MSBNK-RIKEN-PR311096
RECORD_TITLE: Phloretin + C-Hex, C-Hex; 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-3

CH$NAME: Phloretin + C-Hex, C-Hex
CH$COMPOUND_CLASS: Chalcones
CH$FORMULA: C₂₇H₃₄O₁₅
CH$EXACT_MASS: 598.554
CH$SMILES: O=C(C=1C(O)=C(C(O)=C(C=1(O))C2OC(CO)C(O)C(O)C2(O))C3OC(CO)C(O)C(O)C3(O))CCC4=CC=C(O)C=C4
CH$IUPAC: InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2
CH$LINK: INCHIKEY WAWHTTXPRUWFCZ-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 4.01
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 599.196

PK$SPLASH: splash10-03ea-0134980000-b3608931fa850ee733ab
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  149.06351 23.0 125
  175.03444 20.0 109
  181.05176 45.0 244
  217.04309 20.0 109
  224.05844 20.0 109
  235.06111 58.0 315
  239.06529 19.0 103
  259.11682 22.0 119
  287.08047 27.0 147
  291.03149 18.0 98
  291.04623 20.0 109
  302.05728 23.0 125
  303.72125 17.0 92
  305.05737 18.0 98
  311.06467 24.0 130
  317.09814 33.0 179
  353.09485 17.0 92
  383.11874 43.0 233
  395.11563 43.0 233
  399.66714 28.0 152
  407.1102 45.0 244
  413.10196 19.0 103
  414.13495 20.0 109
  419.1127 17.0 92
  419.12695 29.0 157
  420.10352 18.0 98
  429.11832 18.0 98
  431.10321 20.0 109
  431.11905 18.0 98
  432.06534 25.0 136
  432.11462 17.0 92
  443.14014 21.0 114
  461.15839 35.0 190
  462.13928 21.0 114
  479.12949 20.0 109
  479.15753 46.0 250
  479.17227 17.0 92
  480.12924 24.0 130
  491.1351 46.0 250
  491.1521 24.0 130
  515.15149 19.0 103
  515.17456 17.0 92
  527.14319 31.0 168
  563.18457 184.0 999
  564.1615 35.0 190
  581.17981 57.0 309
  599.18781 136.0 738
//