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MassBank Record: WA002753

Dinitrocresol; LC-ESI-Q; MS; NEG; 60 V

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

ACCESSION: WA002753
RECORD_TITLE: Dinitrocresol; LC-ESI-Q; MS; NEG; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Dinitrocresol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H6N2O5
CH$EXACT_MASS: 198.02767
CH$SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c(C)1
CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
CH$LINK: CAS 534-52-1
CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022053

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 17.050 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0abj-0900000000-d54b6215c1a7c53e3af0
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  79 12 12
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  180 486 486
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  197 564 564
  198 39 39
//

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