ACCESSION: MSBNK-BAFG-CSL2311108206
RECORD_TITLE: Morantel; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00fr-6900000000-92d08ff147a0a2db19ab
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  42.0427 1.6 31
  43.0281 0.7 13
  44.0577 1.6 31
  51.029 1.4 27
  53.0457 0.7 13
  55.0588 2.6 50
  57.0744 0.8 15
  59.0018 0.9 17
  65.0424 3.6 69
  66.0497 0.8 15
  67.0583 4.1 79
  68.0545 0.9 17
  69.0475 4.8 93
  69.0719 0.6 11
  70.0679 1 19
  70.9975 0.6 11
  77.0417 31.9 618
  77.0714 0.9 17
  78.0487 3.2 62
  79.0572 44 853
  80.0519 0.9 17
  81.0705 0.7 13
  84.0045 1.8 34
  89.0406 7.2 139
  90.0481 3.4 65
  91.0551 10.5 203
  93.0586 0.7 13
  93.0706 0.7 13
  94.0652 1.3 25
  94.9945 0.6 11
  96.0024 1.7 32
  97.0116 8.5 164
  97.0767 0.9 17
  103.0539 2.2 42
  104.0502 3.7 71
  105.0567 0.6 11
  105.0691 2.8 54
  106.0654 7.4 143
  108.0027 1.4 27
  109.0125 0.7 13
  110.0181 2.3 44
  111.0262 7.3 141
  115.0537 1 19
  116.0492 4.2 81
  117.0569 14.1 273
  118.0639 2.7 52
  119.0844 1 19
  121.0098 8.5 164
  121.0731 1.3 25
  122.018 22.7 440
  123.0263 51.5 999
  124.032 0.5 9
  130.0659 3.6 69
  131.0736 1.8 34
  132.0796 0.8 15
  133.0106 2.5 48
  133.0744 0.6 11
  134.0138 5.4 104
  135.0131 5.2 100
  135.0922 0.6 11
  136.0223 1.3 25
  137.0418 0.5 9
  138.037 1.2 23
  145.0757 1.2 23
  148.021 7.1 137
  149.029 23 446
  150.0369 10.1 195
  157.0768 0.9 17
  159.0915 1.3 25
  162.0372 1.2 23
  163.0399 2.3 44
  164.0521 5.2 100
  173.1061 2.1 40
  177.048 2.5 48
  205.0778 0.8 15
//