ACCESSION: MSBNK-Eawag-EA281403
RECORD_TITLE: Neohesperidin dihydrochalcone; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2814

CH$NAME: Neohesperidin dihydrochalcone
CH$NAME: 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CH$NAME: 1-(4-((2-O-[6-Deoxy-alpha-L-mannopyranosyl]-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-[3-hydroxy-4-methoxyphenyl]-1-propanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₈H₃₆O₁₅
CH$EXACT_MASS: 612.2054
CH$SMILES: O([C@H]1[C@H](O[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)C)O)O)[C@H]([C@H](O)[C@H](O1)CO)O)c1cc(c(C(CCc2cc(c(OC)cc2)O)=O)c(c1)O)O
CH$IUPAC: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: CAS 20702-77-6
CH$LINK: PUBCHEM CID:30231
CH$LINK: INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-N
CH$LINK: CHEMSPIDER 28072
CH$LINK: COMPTOX DTXSID3025706

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 613.2134
MS$FOCUSED_ION: PRECURSOR_M/Z 613.2127
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-002r-0900000000-61567db31dacc5768fe6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.0596 C8H9O2+ 1 137.0597 -0.99
  179.0703 C10H11O3+ 1 179.0703 0.28
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  137.0596 30279.8 999
  179.0703 18911 623
//