ACCESSION: MSBNK-BAFG-CSL2311108217
RECORD_TITLE: Morantel; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004i-9100000000-904690e03f7e3c7e59bd
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  51.0292 12.9 484
  52.0387 1.1 41
  53.0428 1.7 63
  57.992 0.8 30
  58.999 0.4 15
  65.0417 2.2 82
  68.0557 0.5 18
  68.0656 0.4 15
  68.9833 6.6 247
  69.9892 1.1 41
  70.9967 1.1 41
  74.0188 0.8 30
  75.0264 0.7 26
  77.0416 26.6 999
  77.0699 0.8 30
  78.0357 0.7 26
  78.0487 5.2 195
  79.0574 1.5 56
  80.05 0.4 15
  81.99 0.7 26
  84.0041 0.6 22
  89.0396 5 187
  90.0458 0.9 33
  91.0535 1.1 41
  92.9791 0.5 18
  94.9946 1.4 52
  96.0027 1 37
  97.011 2.9 108
  104.05 0.7 26
  108.0026 0.6 22
  115.0541 0.5 18
  121.01 6.3 236
  122.0054 0.4 15
  122.0213 0.6 22
  134.0159 0.4 15
//