MassBank Record: SMI00101

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1-Aminoanthraquinone; LC-APCI-ITFT; MS2; CE:35;

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

ACCESSION: SMI00101
RECORD_TITLE: 1-Aminoanthraquinone; LC-APCI-ITFT; MS2; CE:35;
DATE: 2012.08.31 (Created 2012.08.31)
AUTHORS: S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: CASMI2012
PUBLICATION: Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517–38. DOI:10.3390/metabo3030517
COMMENT: CASMI2012 LC Challenge 10
COMMENT: http://casmi-contest.org/challenges-cat1-2.shtml

CH$NAME: 1-Aminoanthraquinone
CH$COMPOUND_CLASS: N/A; Unknown for CASMI
CH$FORMULA: C14H9NO2
CH$EXACT_MASS: 223.0629999999999881765688769519329071044921875
CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)N
CH$IUPAC: InChI=1S/C14H9NO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H,15H2
CH$LINK: CHEMSPIDER 6454
CH$LINK: COMPTOX DTXSID2052572
CH$LINK: INCHIKEY KHUFHLFHOQVFGB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6710

AC$INSTRUMENT: LTQ-Orbitrap
AC$INSTRUMENT_TYPE: LC-APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: RETENTION_TIME 27.02 min

MS$FOCUSED_ION: PRECURSOR_M/Z 224.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0190000000-75405b75d74684342a9c
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  105.0338 13826052 56
  130.0292 2269367.5 9
  146.0243 34128476 138
  168.0817 1531479.1 6
  178.0662 4139351 17
  196.0769 5234192.5 21
  206.0614 17547088 71
  224.0719 246479824 999
  225.0754 63979148 259
//