MassBank Record: MSBNK-Waters-WA002752
ACCESSION: MSBNK-Waters-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
//
system version 2.2.6-SNAPSHOT