MassBank Record: MSBNK-BAFG-CSL2311108205
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
//