MassBank Record: MSBNK-BAFG-CSL2311108211
ACCESSION: MSBNK-BAFG-CSL2311108211
RECORD_TITLE: Morantel; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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-2900000000-10d6c3953b5c4c9863cc
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
42.0443 1.6 15
44.0593 3.3 31
45.0044 1.4 13
57.0759 1.3 12
65.0423 2.3 22
67.0569 4.9 46
69.048 6.4 61
70.0685 1.9 18
77.0418 18.3 175
78.0486 1.5 14
79.0574 36.5 349
81.0734 1.8 17
89.0394 2.9 27
90.0473 1.2 11
91.0561 10.2 97
93.0712 1.6 15
94.0656 1.2 11
97.012 5.5 52
97.0764 1.1 10
103.0541 1.3 12
104.0508 2.1 20
105.0696 2.7 25
106.0655 10.9 104
107.0868 1.1 10
109.1013 1.1 10
110.0189 1.9 18
111.027 22.2 212
111.0845 1.3 12
116.0492 3.4 32
117.0574 17.2 164
118.0644 2.7 25
119.0849 1.9 18
121.0105 4.3 41
121.0724 2.1 20
122.0188 18 172
123.027 104.4 999
124.0299 2 19
130.0637 4.2 40
131.0729 3.3 31
132.0821 1.1 10
133.012 5.4 51
134.0057 2.1 20
134.0172 3.7 35
135.0139 3.7 35
136.0977 1.4 13
137.0401 1.2 11
138.0363 2.9 27
145.0745 1.8 17
148.0215 5.1 48
148.1118 1.1 10
149.0296 36.6 350
150.0373 34 325
159.0918 2 19
161.1072 1.1 10
162.0352 1.4 13
163.0322 1.6 15
163.0433 2.2 21
164.0529 25.5 244
173.1075 6.9 66
177.0482 2.8 26
187.1238 4.5 43
191.0641 1.6 15
205.0805 4.9 46
221.1106 5.3 50
//