MassBank Record: MSBNK-Keio_Univ-KO008894
ACCESSION: MSBNK-Keio_Univ-KO008894
RECORD_TITLE: Bentazon; LC-ESI-IT; MS2; m/z: 241; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B072
CH$NAME: Bentazone
CH$NAME: Bentazon
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12N2O3S
CH$EXACT_MASS: 240.05686
CH$SMILES: CC(C)N(C(=O)1)S(=O)(=O)Nc(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
CH$LINK: CAS
25057-89-0
CH$LINK: KEGG
C10965
CH$LINK: PUBCHEM 13148
CH$LINK: INCHIKEY
ZOMSMJKLGFBRBS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0023901
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0002-0900000000-087ea58694b6996568a2
PK$ANNOTATION: m/z struct. num formula mass
199.0 1 1 C7H7N2O3S 199.01774
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
71.2 4.57 1
74.2 3.91 1
80.2 6.29 1
81.1 17.39 1
83.1 11.81 1
85.1 8.52 1
89.1 7.62 1
90.2 2.81 1
92.1 29.48 2
93.1 2.00 1
95.0 1.48 1
97.1 10.05 1
99.1 4.91 1
105.1 7.24 1
107.1 74.77 4
109.1 2.05 1
111.0 4.29 1
113.1 0.95 1
117.1 82.01 5
119.1 240.25 14
120.1 74.72 4
121.1 13.14 1
125.1 19.24 1
126.1 2.67 1
134.1 6.62 1
135.1 621.53 36
136.9 525.90 31
138.0 22.10 1
139.1 5.00 1
140.4 3.76 1
141.9 1.71 1
146.1 2.81 1
149.0 5.33 1
150.4 1.38 1
151.1 9.95 1
155.1 2.00 1
156.0 5.29 1
157.1 4.71 1
161.1 5.67 1
162.6 13.29 1
167.9 4.05 1
169.3 10.62 1
170.0 5.00 1
171.1 10.81 1
172.0 2.76 1
175.8 1.86 1
177.1 37.48 2
179.2 19.14 1
181.0 154.34 9
182.0 121.73 7
183.0 11.05 1
184.1 1.57 1
185.2 1.57 1
186.2 1.38 1
188.1 1.05 1
189.0 4.33 1
194.1 1.95 1
195.1 18.62 1
195.9 9.86 1
199.0 17051.11 999
200.0 112.34 7
202.9 4.05 1
205.1 8.05 1
208.1 1.57 1
209.2 14.67 1
213.0 19.34 1
216.9 3.43 1
218.3 12.53 1
219.5 1.48 1
220.2 3.33 1
221.2 6.19 1
223.1 66.62 4
227.0 1.57 1
229.1 6.52 1
230.0 8.19 1
240.3 20.05 1
241.1 64.81 4
242.7 1.86 1
257.2 10.95 1
259.2 19.72 1
260.0 10.48 1
261.1 9.48 1
263.5 2.33 1
276.4 1.05 1
278.9 1.00 1
284.2 1.90 1
286.9 6.57 1
//
system version 2.2.4-SNAPSHOT