MassBank Record: MSBNK-BAFG-CSL2311108207
ACCESSION: MSBNK-BAFG-CSL2311108207
RECORD_TITLE: Morantel; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-9100000000-c84c0ea09e5bd03c691b
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
45.0244 0.4 10
51.0305 10.9 283
52.0369 0.8 20
53.0458 1.9 49
57.9932 1.1 28
59.0006 0.8 20
64.0312 0.7 18
65.0429 4.2 109
66.0501 0.6 15
67.0576 0.5 13
68.983 4.6 119
69.0475 0.6 15
69.9909 1 26
70.9993 1.2 31
75.0264 0.7 18
77.0422 38.4 999
78.0358 0.5 13
78.0491 8.3 215
79.0566 4.2 109
80.0523 0.6 15
81.9897 0.6 15
82.9963 0.4 10
84.0052 1 26
89.0407 7.8 202
90.0466 0.6 15
91.0556 2.4 62
92.9814 0.6 15
94.9972 1.8 46
96.0045 1.5 39
97.0119 4.3 111
97.0825 0.4 10
102.0469 0.6 15
103.0548 0.8 20
104.0494 1.4 36
108.0042 1.2 31
109.0119 0.6 15
115.0558 0.9 23
116.0509 0.4 10
121.0115 10.8 280
122.0053 0.8 20
122.0175 2.2 57
123.0207 0.5 13
134.0071 0.7 18
148.0206 1.1 28
148.0328 0.4 10
//