ACCESSION: MSBNK-Waters-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
  87 12 12
  96 12 12
  100 24 24
  115 20 20
  126 8 8
  128 490 490
  129 35 35
  142 47 47
  153 764 764
  154 278 278
  156 67 67
  157 20 20
  167 12 12
  169 12 12
  171 12 12
  181 999 999
  183 141 141
  194 8 8
  197 474 474
  199 447 447
  200 20 20
  205 8 8
  207 12 12
  210 12 12
  222 20 20
  224 90 90
  225 16 16
  234 16 16
  236 8 8
  249 24 24
  252 31 31
//