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MassBank Record: WA000852

Diltiazem; LC-ESI-Q; MS; POS; 45 V

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

ACCESSION: WA000852
RECORD_TITLE: Diltiazem; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Diltiazem
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H26N2O4S
CH$EXACT_MASS: 414.16133
CH$SMILES: CN(C)CCN(C(=O)1)c(c3)c(ccc3)SC(c(c2)ccc(OC)c2)C(OC(C)=O)1
CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
CH$LINK: CAS 42399-41-7
CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N
CH$LINK: COMPTOX DTXSID9022940

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 13.340 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$SPLASH: splash10-004i-0901200000-fb4be34c58d932ff280b
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  122 12 12
  137 31 31
  178 999 999
  179 71 71
  180 43 43
  223 20 20
  310 47 47
  312 51 51
  313 8 8
  370 63 63
  371 8 8
  415 208 208
  416 43 43
  417 16 16
//

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