ACCESSION: MSBNK-BAFG-CSL2311108205
RECORD_TITLE: Morantel; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00di-2930000000-703ae61eb111f2ac34b4
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  42.0449 1.1 10
  55.0589 2.9 28
  57.0738 2.1 20
  67.0581 4.6 45
  69.0481 6.1 60
  69.0728 1.1 10
  70.0675 3.4 33
  72.084 3.6 35
  77.0414 11 108
  78.0508 1.2 11
  79.057 18.1 178
  81.072 3.5 34
  83.0868 1.1 10
  89.0403 1.5 14
  90.0475 1.2 11
  91.0551 7.3 71
  93.0705 1.4 13
  97.0108 4 39
  103.0544 1.7 16
  104.05 1.7 16
  105.07 3.6 35
  106.0654 7 69
  107.0852 2.4 23
  109.1004 3.8 37
  110.0195 1.2 11
  111.0266 33.4 329
  111.0812 1.8 17
  111.0916 2 19
  117.0575 11.9 117
  118.0649 1.3 12
  119.0846 3.1 30
  121.0117 1.8 17
  121.0656 3.7 36
  122.0046 1.9 18
  122.0182 7 69
  123.0268 60.7 598
  123.0923 1.3 12
  124.0327 1.1 10
  130.0666 1.7 16
  131.0735 2.1 20
  133.0097 3.8 37
  133.1003 1.4 13
  134.0179 1.7 16
  135.0133 1.6 15
  135.0237 1.4 13
  135.0878 1.6 15
  136.0992 2.9 28
  137.0425 2.4 23
  137.0943 1.5 14
  138.0362 3.1 30
  145.0776 1.4 13
  148.0224 2.1 20
  149.0297 18.5 182
  150.037 35.2 347
  159.0912 2.1 20
  161.1073 1 9
  163.0438 2.9 28
  164.053 43.9 432
  166.0682 1.1 10
  173.1075 9.3 91
  177.0478 2.5 24
  187.1229 6.8 67
  188.1313 9.4 92
  189.1397 1.3 12
  191.0648 2.6 25
  192.0705 1.6 15
  193.079 1.6 15
  205.0798 8 78
  206.087 4.7 46
  221.1109 101.3 999
//