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MassBank Record: BML01681

Haploperoside C Acetate; LC-ESI-QTOF; MS2; CE 10 ev; [M+CH3COOH-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01681
RECORD_TITLE: Haploperoside C Acetate; LC-ESI-QTOF; MS2; CE 10 ev; [M+CH3COOH-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.242

CH$NAME: Haploperoside C Acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C34H40O19
CH$EXACT_MASS: 752.216379
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C4C=CC(=O)OC4=C3)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
CH$IUPAC: InChI=1S/C34H40O19/c1-14-27(45-15(2)35)29(47-17(4)37)31(49-19(6)39)33(44-14)43-13-25-28(46-16(3)36)30(48-18(5)38)32(50-20(7)40)34(53-25)52-24-12-22-21(11-23(24)42-8)9-10-26(41)51-22/h9-12,14,25,27-34H,13H2,1-8H3
CH$LINK: CHEMSPIDER 12944921
CH$LINK: PUBCHEM CID:20106092
CH$LINK: INCHIKEY SRRSXTUHQTVABO-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.074
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 811
MS$FOCUSED_ION: PRECURSOR_M/Z 811.2297
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-03di-0100100390-308c58415ec125a4b1e0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  101.5995 24 25
  107.0863 59 61
  134.8419 24 25
  134.8614 25 26
  191.0385 57 59
  208.7993 41 42
  240.7258 39 40
  308.3784 39 40
  314.4692 26 27
  428.1882 21 22
  454.3881 36 37
  454.4325 28 29
  469.7368 27 28
  470.2938 31 32
  492.9176 23 24
  504.9933 23 24
  511.3772 26 27
  544.9852 31 32
  605.4006 42 43
  712.8361 108 111
  729.1287 27 28
  737.1449 35 36
  737.1802 38 39
  737.5323 41 42
  751.2064 84 86
  751.2541 24 25
  769.2199 35 36
  811.2278 971 999
//

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