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MassBank Record: BML01746

6-Bromo-2-naphthyl-beta-D-galactopyranoside; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01746
RECORD_TITLE: 6-Bromo-2-naphthyl-beta-D-galactopyranoside; LC-ESI-QTOF; MS2; CE 40 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 0.796

CH$NAME: 6-Bromo-2-naphthyl-beta-D-galactopyranoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H17BrO6
CH$EXACT_MASS: 384.02085
CH$SMILES: C1=CC2=C(C=CC(=C2)Br)C=C1OC3C(C(C(C(O3)CO)O)O)O
CH$IUPAC: InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2
CH$LINK: CAS 15572-30-2
CH$LINK: CHEMSPIDER 76669
CH$LINK: PUBCHEM CID:119836
CH$LINK: INCHIKEY NLRXQZJJCPRATR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 5.835
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 221
MS$FOCUSED_ION: PRECURSOR_M/Z 383.0136
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0090000000-cdd8d62280a606d69e41
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  220.9566 518 999
  220.9938 34 66
  377.5618 32 62
//

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