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MassBank Record: WA002752

Dinitrocresol; LC-ESI-Q; MS; NEG; 75 V, 90 V

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

ACCESSION: WA002752
RECORD_TITLE: Dinitrocresol; LC-ESI-Q; MS; NEG; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-05fr-0900000000-1d29dcfe1e114db8942d
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  75 43 43
  76 20 20
  78 12 12
  80 20 20
  88 20 20
  89 12 12
  92 27 27
  93 74 74
  94 20 20
  108 51 51
  109 999 999
  110 90 90
  111 12 12
  121 27 27
  122 576 576
  123 443 443
  124 51 51
  134 24 24
  137 215 215
  138 102 102
  140 149 149
  150 168 168
  151 51 51
  163 157 157
  164 12 12
  166 24 24
  167 55 55
  180 180 180
  181 20 20
  197 294 294
  198 27 27
//

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