ACCESSION: MSBNK-BAFG-CSL2311108214
RECORD_TITLE: Morantel; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Morantel
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₁₆N₂S
CH$EXACT_MASS: 220.1034
CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C
CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+
CH$LINK: CAS 20574-50-9
CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.042 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 221.1107
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-9400000000-8370783f38047abb09e2
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  42.0427 0.6 11
  43.0267 0.6 11
  44.0569 0.8 14
  45.013 0.9 16
  51.0297 5.9 110
  53.0439 1.7 31
  55.0577 0.8 14
  57.993 0.8 14
  58.9991 0.6 11
  65.0423 4.6 86
  67.0579 1.2 22
  68.0539 0.8 14
  68.9821 1.7 31
  69.0483 1.6 29
  69.9909 0.9 16
  70.9971 0.6 11
  77.0417 53.4 999
  78.0488 10.9 203
  79.0565 22.6 422
  80.0518 0.9 16
  84.0043 2 37
  89.04 10.7 200
  90.034 1 18
  90.0467 3.5 65
  91.0553 8.1 151
  94.0647 0.7 13
  94.9956 1.5 28
  96.0034 2 37
  97.0114 8.5 159
  103.0545 1.1 20
  104.0488 4 74
  105.0591 0.6 11
  106.0652 1.6 29
  108.003 2.1 39
  109.0123 1 18
  110.0202 1.1 20
  111.0247 1.1 20
  115.0556 2 37
  116.049 2 37
  117.0565 4.1 76
  118.0636 1.1 20
  121.0103 16.8 314
  122.0177 14.7 275
  123.0261 5.2 97
  128.0636 0.8 14
  130.0646 0.9 16
  133.0088 0.8 14
  134.01 3.2 59
  135.0121 1.5 28
  136.0231 0.7 13
  148.0204 5.3 99
  149.0282 2.8 52
  150.0351 0.6 11
//