MassBank Record: MSBNK-Waters-WA002723
ACCESSION: MSBNK-Waters-WA002723
RECORD_TITLE: Isocarboxazid; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Isocarboxazid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H13N3O2
CH$EXACT_MASS: 231.10078
CH$SMILES: Cc(o2)cc(n2)C(=O)NNCc(c1)cccc1
CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)
CH$LINK: CAS
59-63-2
CH$LINK: INCHIKEY
XKFPYPQQHFEXRZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4023171
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.380 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-001r-0980000000-1039255ea4f6624ed6ac
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
105 67 67
107 12 12
109 59 59
112 20 20
113 94 94
115 12 12
119 31 31
121 51 51
124 114 114
127 12 12
128 35 35
136 43 43
137 599 599
139 231 231
141 39 39
142 20 20
143 8 8
144 8 8
148 35 35
151 39 39
154 12 12
165 12 12
167 16 16
177 31 31
181 43 43
182 20 20
183 16 16
189 8 8
191 16 16
192 20 20
194 8 8
198 20 20
199 31 31
200 35 35
209 12 12
211 43 43
213 31 31
214 16 16
215 114 114
216 20 20
219 35 35
220 20 20
224 31 31
230 999 999
231 196 196
234 20 20
235 8 8
237 12 12
239 27 27
242 16 16
255 12 12
256 8 8
264 16 16
265 27 27
269 16 16
//