ACCESSION: MSBNK-BAFG-CSL2311108202
RECORD_TITLE: Morantel; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00b9-9700000000-ddbb20a4479a3e3b42e0
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  42.0424 0.6 12
  44.0572 1.2 25
  45.0103 0.6 12
  51.0294 3.4 71
  52.0234 0.5 10
  53.0461 1 21
  55.0603 1.1 23
  58.9993 0.7 14
  65.0431 4.3 90
  66.053 0.6 12
  67.0578 1.9 39
  68.9849 1 21
  69.0491 2.3 48
  70.0683 0.5 10
  70.9995 0.8 16
  77.0423 47.5 999
  77.0798 0.8 16
  78.0366 0.9 18
  78.049 7.7 161
  79.0569 34.6 727
  80.0524 0.6 12
  84.0044 1.8 37
  89.0407 8.8 185
  90.0477 3.3 69
  91.0422 0.7 14
  91.0556 8.2 172
  94.0659 1.1 23
  94.9959 0.9 18
  96.0046 2 42
  97.0115 9.2 193
  97.0755 0.6 12
  102.047 0.5 10
  103.055 1.1 23
  103.0641 0.5 10
  104.0497 3.1 65
  105.058 0.7 14
  105.0707 0.8 16
  106.065 4 84
  108.0039 1.9 39
  109.0105 1.1 23
  110.0198 1 21
  111.0261 2.9 60
  115.0545 1.3 27
  116.0493 3.4 71
  117.0572 7 147
  118.0644 1.3 27
  121.0109 11.6 243
  122.0178 24 504
  123.0264 17.2 361
  124.0281 0.5 10
  128.0594 0.7 14
  130.0656 2 42
  131.0738 0.8 16
  132.0816 0.5 10
  133.0108 1.3 27
  133.0764 0.5 10
  134.0079 4.5 94
  135.0139 3.1 65
  136.023 0.9 18
  145.079 0.9 18
  148.0218 7 147
  149.0292 8.4 176
  150.0361 1.2 25
  157.0779 0.5 10
  162.0375 0.5 10
  163.045 0.5 10
  164.054 0.7 14
  177.0502 0.9 18
//