ACCESSION: MSBNK-Waters-WA000584
RECORD_TITLE: Butethal; LC-ESI-Q; MS; NEG; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-0a4i-0920000000-ea80ffb8fa38a67996ff
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  101 39 39
  106 24 24
  114 27 27
  115 20 20
  117 47 47
  120 165 165
  122 27 27
  125 74 74
  126 24 24
  128 55 55
  130 24 24
  133 63 63
  135 67 67
  140 27 27
  141 47 47
  147 309 309
  151 31 31
  155 999 999
  156 157 157
  157 27 27
  158 78 78
  159 51 51
  167 67 67
  168 55 55
  169 20 20
  171 51 51
  175 31 31
  180 24 24
  181 35 35
  182 20 20
  198 43 43
  201 90 90
  202 24 24
  204 20 20
  211 349 349
  214 31 31
  221 43 43
  224 24 24
  230 31 31
  244 20 20
  254 20 20
  256 31 31
  269 27 27
  274 39 39
  277 27 27
  291 24 24
  295 24 24
  301 20 20
//