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MassBank Record: WA000587

Butethal; LC-ESI-Q; MS; NEG; 15 V, 30 V

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

ACCESSION: WA000587
RECORD_TITLE: Butethal; LC-ESI-Q; MS; NEG; 15 V, 30 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 15 V, 30 V

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

PK$SPLASH: splash10-03di-0690000000-56ad9077f4f3f706c63d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  101 24 24
  113 27 27
  128 51 51
  138 27 27
  155 376 376
  156 31 31
  168 161 161
  169 31 31
  171 31 31
  183 71 71
  211 999 999
  212 78 78
  236 35 35
  247 39 39
  249 20 20
//

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