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MassBank Record: MSBNK-Waters-WA002202

Perimethazine (oxide); LC-ESI-Q; MS; POS; 60 V

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

ACCESSION: MSBNK-Waters-WA002202
RECORD_TITLE: Perimethazine (oxide); LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Perimethazine (oxide)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H28N2O2S
CH$EXACT_MASS: 384.18715
CH$SMILES: COc(c4)cc(c(c4)1)N(CC(C)CN(C3)CCC(O)C3)c(c2)c(ccc2)S1
CH$IUPAC: InChI=1S/C22H28N2O2S/c1-16(14-23-11-9-17(25)10-12-23)15-24-19-5-3-4-6-21(19)27-22-8-7-18(26-2)13-20(22)24/h3-8,13,16-17,25H,9-12,14-15H2,1-2H3
CH$LINK: CAS 13093-88-4
CH$LINK: INCHIKEY WYRWAVVTDKZRIJ-UHFFFAOYSA-N

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 14.490 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$SPLASH: splash10-0bt9-0911100000-c2db68dab1df536b219f
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  114 905 905
  115 31 31
  138 27 27
  154 16 16
  156 999 999
  157 86 86
  210 24 24
  228 86 86
  229 35 35
  242 133 133
  243 16 16
  244 12 12
  270 16 16
  283 47 47
  284 39 39
  300 82 82
  301 12 12
  383 16 16
  385 125 125
  386 27 27
  401 63 63
  402 12 12
  417 145 145
  418 27 27
//

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