MassBank Record: BML81146

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D-Pinitol; LC-ESI-QTOF; MS; NEGATIVE

Mass Spectrum
Chemical Structure
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ACCESSION: BML81146
RECORD_TITLE: D-Pinitol; LC-ESI-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 0.051

CH$NAME: D-Pinitol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H14O6
CH$EXACT_MASS: 194.079038
CH$SMILES: COC1C(C(C(C(C1O)O)O)O)O
CH$IUPAC: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3
CH$LINK: CAS 484-68-4
CH$LINK: CHEMSPIDER 201127
CH$LINK: PUBCHEM CID:230881
CH$LINK: INCHIKEY DSCFFEYYQKSRSV-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-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 0.372
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0006-0920000000-8eb01578121cf179cc51
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  193.0717235 48666 999
  253.092304 11630 239
//