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MassBank Record: BML01547

Haploperozide; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML01547
RECORD_TITLE: Haploperozide; LC-ESI-QTOF; MS2; CE 20 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 0.575

CH$NAME: Haploperozide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H38O17
CH$EXACT_MASS: 646.2109
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C4C=CC(=O)OC4=C3)OC)OC5C(C(C(C(O5)C)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3
CH$LINK: CHEMSPIDER 12944655
CH$LINK: PUBCHEM CID:20105835
CH$LINK: INCHIKEY LLQBCHODNVGKSF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 4.245
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 193
MS$FOCUSED_ION: PRECURSOR_M/Z 647.2182
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0900000000-9dec4b6a76ca08130d91
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  129.0542 43 51
  193.0494 847 999
  193.085 57 67
  355.1006 35 41
//

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