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MassBank Record: BML01097

Hematoxylin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01097
RECORD_TITLE: Hematoxylin; LC-ESI-QTOF; MS2; CE 10 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 0.308

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 2.262
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 301
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0109000000-fd69eac6b0629543b114
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  102.0637 21 16
  119.0426 30 22
  125.0245 26 19
  175.0518 22 16
  179.0326 87 65
  203.7443 29 22
  283.0567 37 28
  288.6068 20 15
  300.0566 112 83
  300.0959 24 18
  301.0709 1340 999
//

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