ACCESSION: MSBNK-Washington_State_Univ-BML81563
RECORD_TITLE: Lactulose; LC-APCI-QTOF; MS; NEGATIVE
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 0.054

CH$NAME: Lactulose
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.116212
CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
CH$IUPAC: InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2
CH$LINK: CAS 4618-18-2
CH$LINK: CHEMSPIDER 3737
CH$LINK: PUBCHEM CID:3872
CH$LINK: INCHIKEY JCQLYHFGKNRPGE-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 0.401
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-004i-0009000000-d7716807434a60b0d52b
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
341.1089235 94831 69
377.085602 1380012 999
//