ACCESSION: MSBNK-BAFG-CSL2311108213
RECORD_TITLE: Morantel; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-9200000000-84c4bfc544acf1bff8be
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  42.0422 0.5 10
  51.0287 8.4 173
  52.0363 0.6 12
  53.0447 2.1 43
  57.0756 0.6 12
  57.9915 0.5 10
  58.9994 0.6 12
  65.0423 4.6 95
  66.0504 0.7 14
  67.0566 0.9 18
  68.9828 3.4 70
  69.0479 1 20
  69.9904 0.6 12
  70.9973 1 20
  77.0419 48.3 999
  77.0712 0.5 10
  77.0841 0.9 18
  78.0358 0.7 14
  78.0487 8.3 171
  79.0569 10.1 208
  80.0512 0.8 16
  81.9884 0.7 14
  82.9956 0.5 10
  84.0048 1.3 26
  89.0401 9.8 202
  90.048 1.7 35
  91.0426 0.7 14
  91.0547 3.5 72
  94.9949 1.3 26
  96.0043 2.3 47
  97.0109 8.6 177
  102.0455 0.6 12
  103.0558 1.1 22
  104.0491 2.9 59
  106.067 0.6 12
  108.0025 1.7 35
  115.0538 1.3 26
  116.0489 1.2 24
  117.0574 1.9 39
  121.0105 16.1 333
  122.018 5.4 111
  123.0234 1.3 26
  130.0621 0.5 10
  134.0071 1.6 33
  135.0125 1 20
  148.0209 3.4 70
  149.03 1 20
//