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MassBank Record: BML01648

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

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

ACCESSION: BML01648
RECORD_TITLE: Haploperoside C Acetate; LC-ESI-QTOF; MS2; CE 10 ev; [M+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 1.235

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 POSITIVE
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 9.106
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 153
MS$FOCUSED_ION: PRECURSOR_M/Z 753.2237
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0950000000-0c14adeb95097947182c
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  111.0447 123 129
  153.0537 955 999
  153.0814 34 36
  153.0946 21 22
  171.06 50 52
  193.0513 43 45
  213.0764 277 290
  273.056 23 24
  273.0969 475 497
  273.1446 21 22
  399.1317 48 50
  591.1671 64 67
  753.2272 94 98
//

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