ACCESSION: MSBNK-BS-BS003653
RECORD_TITLE: Neohesperidin; 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$NAME: Neohesperidin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₈H₃₄O₁₅
CH$EXACT_MASS: 610.1898
CH$SMILES: C(C1(C(C(C(C(O1)(OC2(C(C(C(OC2(OC=3C(=C(C4=C(C3[H])OC(C(C4=O)([H])[H])(C=5C(=C(C(=C(C5[H])O[H])OC([H])([H])[H])[H])[H])[H])O[H])[H])[H])(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: INCHIKEY ARGKVCXINMKCAZ-UZRWAPQLSA-N
CH$LINK: CAS 13241-33-3

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8805-1505.24
AC$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 447 sec

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

PK$SPLASH: splash10-0a4i-0000009000-0b34bc849ca3529ddd03
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  112.9856 12 12
  116.9282 5 5
  128.0090 4 4
  609.1801 999 999
  610.1829 255 255
  611.1843 50 50
  612.1888 8 8
  645.1592 6 6
  655.1885 9 9
  656.1917 6 6
  666.0198 44 44
  667.0198 8 8
  677.1686 62 62
  678.1712 20 20
  679.1749 6 6
  708.1011 8 8
  727.1157 11 11
  739.1456 5 5
  745.1514 10 10
  746.1573 4 4
  807.1221 5 5
  813.1475 4 4
  1219.3715 61 61
  1219.8721 4 4
  1220.3746 29 29
  1221.3722 10 10
  1241.3569 7 7
//