MassBank Record: MSBNK-Waters-WA002754
ACCESSION: MSBNK-Waters-WA002754
RECORD_TITLE: Dinitrocresol; LC-ESI-Q; MS; NEG; 45 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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0002-0900000000-32f4a0c708feae0746e0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
93 12 12
109 188 188
110 16 16
122 20 20
123 39 39
137 353 353
138 43 43
150 35 35
151 35 35
166 12 12
167 176 176
168 16 16
180 219 219
181 16 16
197 999 999
198 86 86
199 12 12
//
system version 2.2.6-SNAPSHOT