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MassBank Record: WA000191

Imazaquin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: WA000191
RECORD_TITLE: Imazaquin; LC-ESI-QQ; MS2; CE:40 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 40 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$SPLASH: splash10-0f8j-3900000000-c6c0929b9e3cd34aeb9d
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55 8 8
  67 20 20
  69 560 560
  71 63 63
  72 12 12
  83 8 8
  86 603 603
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  100 24 24
  115 20 20
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  128 490 490
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  153 764 764
  154 278 278
  156 67 67
  157 20 20
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  181 999 999
  183 141 141
  194 8 8
  197 474 474
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  200 20 20
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  222 20 20
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  249 24 24
  252 31 31
//

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