MassBank Record: MSBNK-BAFG-CSL2311108206
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
//