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MassBank Record: MSBNK-Waters-WA000189

Imazaquin; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Waters-WA000189
RECORD_TITLE: Imazaquin; LC-ESI-QQ; MS2; CE:20 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 20 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$SPLASH: splash10-03xr-1194000000-69afef3a74ac3505caec
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58 12 12
  69 82 82
  70 8 8
  86 317 317
  97 31 31
  114 8 8
  155 8 8
  181 12 12
  197 51 51
  199 262 262
  200 8 8
  216 8 8
  223 51 51
  225 47 47
  227 8 8
  249 55 55
  252 231 231
  253 8 8
  265 82 82
  267 948 948
  268 8 8
  270 329 329
  271 16 16
  281 20 20
  284 184 184
  285 8 8
  294 82 82
  295 8 8
  312 999 999
  313 43 43
//

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