MassBank Record: MSBNK-Waters-WA001688
ACCESSION: MSBNK-Waters-WA001688
RECORD_TITLE: Diacetolol; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Diacetolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H24N2O4
CH$EXACT_MASS: 308.17361
CH$SMILES: CC(C)NCC(O)COc(c1)c(C(C)=O)cc(NC(C)=O)c1
CH$IUPAC: InChI=1S/C16H24N2O4/c1-10(2)17-8-14(21)9-22-16-6-5-13(18-12(4)20)7-15(16)11(3)19/h5-7,10,14,17,21H,8-9H2,1-4H3,(H,18,20)
CH$LINK: CAS
28197-69-5
CH$LINK: INCHIKEY
AWOGXJOBNAWQSF-UHFFFAOYSA-N
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 10.460 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$SPLASH: splash10-014i-0900000000-62222fe5a24c84ad24e5
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
100 16 16
110 47 47
114 20 20
116 999 999
117 51 51
120 39 39
122 20 20
130 8 8
131 8 8
134 20 20
136 12 12
148 106 106
149 12 12
150 31 31
152 161 161
153 8 8
160 35 35
164 16 16
172 8 8
176 8 8
178 8 8
188 8 8
190 145 145
191 16 16
192 8 8
194 39 39
202 20 20
206 8 8
216 8 8
220 12 12
232 55 55
291 24 24
309 106 106
310 8 8
331 16 16
//