ACCESSION: MSBNK-BS-BS003659
RECORD_TITLE: Neohesperidin dihydrochalcone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Neohesperidin dihydrochalcone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₈H₃₆O₁₅
CH$EXACT_MASS: 612.2054
CH$SMILES: C(C1(C(C(C(C(O1)(OC2(C(C(C(OC2(OC3=C(C(=C(C(=C3[H])O[H])C(=O)C(C(C4=C(C(=C(C(=C4[H])[H])OC([H])([H])[H])O[H])[H])([H])[H])([H])[H])O[H])[H])[H])(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H]
CH$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$LINK: INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-N
CH$LINK: CAS 20702-77-6
CH$LINK: COMPTOX DTXSID3025706

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8827-1505.27
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 537 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0w29-0119005000-c793e997a188821d0f59
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  110.9000 3 3
  112.9880 17 17
  114.9342 5 5
  116.9302 32 32
  117.9314 5 5
  124.0174 4 4
  125.0265 98 98
  126.0293 6 6
  128.0120 15 15
  146.9415 5 5
  149.0278 3 3
  151.0060 4 4
  152.0142 6 6
  157.0125 5 5
  166.0301 10 10
  167.0350 5 5
  174.9582 10 10
  180.9735 5 5
  217.0924 4 4
  219.0715 9 9
  241.0891 3 3
  244.0786 28 28
  245.0843 5 5
  248.9650 4 4
  259.1027 12 12
  269.0513 5 5
  270.0589 5 5
  271.0685 4 4
  285.0821 16 16
  287.0598 5 5
  287.0916 3 3
  288.0694 62 62
  289.0746 14 14
  302.0872 4 4
  303.0934 999 999
  304.0964 133 133
  305.0985 18 18
  306.1008 3 3
  309.1015 3 3
  312.0707 5 5
  313.0988 4 4
  315.0873 4 4
  325.0762 26 26
  326.0786 3 3
  327.0940 27 27
  328.0985 6 6
  345.1045 22 22
  346.1068 3 3
  347.0574 5 5
  357.0104 6 6
  357.1096 4 4
  369.1009 4 4
  387.1146 3 3
  393.9760 5 5
  405.1254 6 6
  416.0249 3 3
  433.1367 5 5
  447.1372 6 6
  487.1238 3 3
  491.1626 20 20
  492.1658 5 5
  611.2097 527 527
  612.2119 115 115
  613.2164 21 21
  614.2197 9 9
  633.1899 22 22
  634.1959 9 9
  635.1926 3 3
  649.1564 15 15
  650.1580 4 4
  655.1756 11 11
  656.1916 4 4
  664.1210 11 11
  665.1283 6 6
  679.1960 4 4
  687.1080 4 4
  689.1033 3 3
  717.1499 4 4
  1223.4435 5 5
  1323.2965 3 3
//