ACCESSION: MSBNK-Washington_State_Univ-BML01103
RECORD_TITLE: Hematoxylin; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$SPLASH: splash10-0ufr-0946000000-b266340ae7f8b49f2e5b
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  105.039 23 39
  109.0311 44 74
  111.012 26 44
  123.0091 49 82
  123.0405 20 34
  125.0225 40 67
  151.0439 36 60
  161.0222 38 64
  163.0336 50 84
  164.0106 59 99
  173.06 24 40
  174.0269 29 49
  175.0382 53 89
  175.1381 20 34
  179.0359 379 635
  197.0599 36 60
  211.0742 26 44
  226.0324 22 37
  235.2418 24 40
  237.0637 23 39
  241.045 33 55
  243.028 40 67
  244.0357 39 65
  245.5208 25 42
  255.0634 40 67
  257.0438 37 62
  258.0628 22 37
  283.0608 144 241
  300.0662 42 70
  301.0712 596 999
//