ACCESSION: MSBNK-Washington_State_Univ-BML81376
RECORD_TITLE: Hematoxylin; 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 0.308

CH$NAME: Hematoxylin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₄O₆
CH$EXACT_MASS: 302.079038
CH$SMILES: C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O
CH$IUPAC: InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2
CH$LINK: CAS 517-28-2
CH$LINK: CHEMSPIDER 10158
CH$LINK: PUBCHEM CID:10603
CH$LINK: INCHIKEY WZUVPPKBWHMQCE-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 2.262
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0udi-0009000000-9a00d2d768d3bd4e7d59
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
301.0717235 143989 999
//