ACCESSION: MSBNK-BS-BS003668
RECORD_TITLE: Saponarin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
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$NAME: Saponarin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.1585
CH$SMILES: C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])OC4(C(C(C(C(O4)(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])C5(C(C(C(C(O5)(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])O[H])[H])[H])[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
CH$LINK: INCHIKEY HGUVPEBGCAVWID-KETMJRJWSA-N
CH$LINK: CAS 20310-89-8
CH$LINK: COMPTOX DTXSID10174201

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.881-1505.22
AC$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 240.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 593.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-01ox-0049380000-14c4769d2603bb665abd
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  268.0362 7 7
  269.0439 32 32
  281.0452 15 15
  282.0507 94 94
  283.0586 48 48
  284.0614 9 9
  295.0564 5 5
  297.0383 411 411
  298.0420 49 49
  299.0449 12 12
  309.0375 7 7
  310.0490 18 18
  311.0543 969 969
  312.0569 130 130
  313.0592 8 8
  314.0398 23 23
  315.0421 4 4
  323.0544 16 16
  339.0493 6 6
  341.0646 103 103
  342.0660 15 15
  343.0628 5 5
  353.0647 16 16
  354.0690 6 6
  355.0431 5 5
  383.0757 9 9
  395.0761 5 5
  413.0867 17 17
  430.0888 39 39
  431.0961 336 336
  432.0984 59 59
  433.1028 10 10
  473.1074 102 102
  474.1113 23 23
  503.1157 10 10
  593.1492 999 999
  594.1520 231 231
  595.1542 40 40
  596.1552 6 6
//