MassBank Record: MSBNK-Waters-WA000190
ACCESSION: MSBNK-Waters-WA000190
RECORD_TITLE: Imazaquin; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Imazaquin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H17N3O3
CH$EXACT_MASS: 311.12699
CH$SMILES: OC(=O)c(c2)c(nc(c3)c(ccc3)2)C(N1)=NC(C)(C(C)C)C(=O)1
CH$IUPAC: InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)
CH$LINK: CAS
81335-37-7
CH$LINK: INCHIKEY
CABMTIJINOIHOD-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3024152
AC$INSTRUMENT: QuattroPremier XE, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00kk-7960000000-c867ab005c4dd49899fb
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
58 20 20
67 16 16
69 768 768
71 31 31
73 8 8
86 760 760
87 12 12
97 51 51
128 35 35
142 16 16
153 59 59
155 82 82
156 12 12
171 8 8
181 357 357
183 78 78
184 8 8
186 8 8
197 290 290
199 999 999
200 35 35
210 12 12
222 16 16
224 400 400
225 74 74
227 8 8
234 8 8
241 8 8
249 102 102
252 427 427
253 12 12
265 16 16
267 172 172
268 8 8
270 43 43
284 8 8
312 12 12
//
system version 2.2.6-SNAPSHOT