MassBank Record: MSBNK-RIKEN-PR311096
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
//