ACCESSION: MSBNK-Waters-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
  88 20 20
  92 16 16
  93 74 74
  94 12 12
  108 12 12
  109 999 999
  110 94 94
  120 12 12
  121 47 47
  122 372 372
  123 454 454
  124 47 47
  134 16 16
  137 603 603
  138 141 141
  139 12 12
  140 121 121
  150 270 270
  151 106 106
  152 12 12
  163 114 114
  166 35 35
  167 172 172
  168 16 16
  180 486 486
  181 39 39
  197 564 564
  198 39 39
//