ACCESSION: MSBNK-Waters-WA000586
RECORD_TITLE: Butethal; LC-ESI-Q; MS; NEG; 45 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 45 V

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

PK$SPLASH: splash10-0cdi-0930000000-eab710bf6e56bb842813
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  100 43 43
  101 137 137
  108 133 133
  111 39 39
  112 86 86
  113 35 35
  117 39 39
  122 51 51
  124 67 67
  126 55 55
  128 90 90
  136 35 35
  139 184 184
  141 39 39
  147 55 55
  151 20 20
  154 24 24
  155 972 972
  158 31 31
  162 31 31
  165 24 24
  168 917 917
  169 82 82
  171 51 51
  172 55 55
  175 24 24
  179 20 20
  182 24 24
  184 24 24
  190 27 27
  201 24 24
  208 20 20
  211 999 999
  212 59 59
  213 31 31
  236 90 90
  260 24 24
  263 24 24
  266 27 27
  267 24 24
  274 39 39
  279 24 24
//