ACCESSION: MSBNK-Waters-WA000585
RECORD_TITLE: Butethal; LC-ESI-Q; MS; NEG; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Butethal
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₆N₂O₃
CH$EXACT_MASS: 212.11609
CH$SMILES: CCCCC(CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)
CH$LINK: CAS 77-28-1
CH$LINK: INCHIKEY STDBAQMTJLUMFW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70227808

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 14.020 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 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0bt9-0930000000-2035b7b2ccef29d8fce2
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  100 423 423
  101 55 55
  103 149 149
  107 43 43
  108 474 474
  111 188 188
  112 43 43
  113 27 27
  115 43 43
  117 121 121
  119 39 39
  121 74 74
  122 31 31
  125 157 157
  126 168 168
  128 157 157
  129 31 31
  133 39 39
  136 59 59
  139 110 110
  140 31 31
  141 188 188
  147 133 133
  149 35 35
  155 999 999
  156 39 39
  157 35 35
  168 454 454
  169 78 78
  171 262 262
  172 24 24
  174 59 59
  175 27 27
  178 35 35
  179 35 35
  180 27 27
  183 27 27
  184 51 51
  187 27 27
  189 24 24
  199 86 86
  200 24 24
  202 31 31
  211 603 603
  212 47 47
  213 47 47
  215 59 59
  224 35 35
  226 27 27
  236 24 24
  240 35 35
  242 43 43
  247 168 168
  259 24 24
  262 35 35
  266 24 24
  269 31 31
  270 27 27
  272 20 20
  274 137 137
  283 59 59
  285 39 39
  289 78 78
  292 31 31
  295 71 71
  298 24 24
  303 31 31
//