ACCESSION: MSBNK-BAFG-CSL2311108203
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$SPLASH: splash10-0229-1920000000-6599175ac70fa4a66442
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  44.0574 5.9 56
  57.0757 2.5 24
  67.0581 4.7 45
  69.0478 7.5 72
  69.0722 2.1 20
  70.0686 4.8 46
  72.0839 5 48
  77.0406 8 77
  79.0565 16 154
  81.0713 4.9 47
  83.0875 1.4 13
  91.0557 9.1 87
  93.0712 2.8 26
  97.0108 3.8 36
  103.0534 1.9 18
  105.0687 4.7 45
  106.066 8.2 78
  107.085 2.7 26
  109.101 3.7 35
  111.0265 54.3 523
  111.0907 4.4 42
  116.0506 1.6 15
  117.0577 12.4 119
  118.0644 2.2 21
  119.0838 3.3 31
  121.0104 1.5 14
  121.0666 4.6 44
  122.0193 4.2 40
  123.0268 103.7 999
  123.0926 1.2 11
  124.0348 1.4 13
  130.0643 1.6 15
  131.0722 4.1 39
  133.0098 3 28
  133.1015 1.7 16
  134.0163 2.4 23
  135.0263 3 28
  135.0811 2.7 26
  136.0985 5.5 52
  137.0421 3.9 37
  137.0952 1.1 10
  138.0371 4.8 46
  145.0773 1.1 10
  148.0234 1.6 15
  148.1112 1.1 10
  149.0291 26.5 255
  150.0375 83.6 805
  153.0603 1.1 10
  159.0917 2.4 23
  162.0381 1.6 15
  163.0461 1.9 18
  164.053 83.6 805
  166.0681 1.7 16
  173.1076 19 183
  177.0484 2.6 25
  187.1225 10.9 105
  188.1301 11.4 109
  189.1371 2 19
  191.0636 4.1 39
  192.0701 2.2 21
  193.0788 2.6 25
  205.0795 11 105
  206.0865 3.3 31
  221.1108 100.4 967
//