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MassBank Record: BML00760

7-amino-8-(2,4-dihydroxy-6-methylphenyl)-1,9-dimethyl-3H-phenoxazin-3-one; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML00760
RECORD_TITLE: 7-amino-8-(2,4-dihydroxy-6-methylphenyl)-1,9-dimethyl-3H-phenoxazin-3-one; LC-ESI-QTOF; MS2; CE 40 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 1.092

CH$NAME: 7-amino-8-(2,4-dihydroxy-6-methylphenyl)-1,9-dimethyl-3H-phenoxazin-3-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H18N2O4
CH$EXACT_MASS: 362.126657
CH$SMILES: CC1=CC(=CC(=C1C2=C(C3=C(C=C2N)OC4=CC(=O)C=C(C4=N3)C)C)O)O
CH$IUPAC: InChI=1S/C21H18N2O4/c1-9-4-12(24)6-15(26)18(9)19-11(3)21-17(8-14(19)22)27-16-7-13(25)5-10(2)20(16)23-21/h4-8,24,26H,22H2,1-3H3
CH$LINK: CHEMSPIDER 4215013
CH$LINK: PUBCHEM CID:5036900
CH$LINK: INCHIKEY NNZHGEUZKBYASA-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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 8.071
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 303
MS$FOCUSED_ION: PRECURSOR_M/Z 363.1340
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001j-0029000000-c4d851ff8cf069686ea6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  223.0551 22 247
  240.0897 29 326
  277.1084 28 314
  279.1064 54 606
  303.0867 89 999
  330.1027 23 258
  331.0756 37 415
  331.0999 86 965
  332.0827 81 909
  345.1114 43 483
  346.1308 24 269
  347.1046 74 831
  347.1512 27 303
  348.1086 67 752
//

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