MassBank Record: MSBNK-Keio_Univ-KO009094
ACCESSION: MSBNK-Keio_Univ-KO009094
RECORD_TITLE: Bumetanide; LC-ESI-IT; MS2; m/z: 365; [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 B093
CH$NAME: Bumetanide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H20N2O5S
CH$EXACT_MASS: 364.10929
CH$SMILES: CCCCNc(c1)c(Oc(c2)cccc2)c(cc(C(O)=O)1)S(N)(=O)=O
CH$IUPAC: InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
CH$LINK: KEGG
C06859
CH$LINK: PUBCHEM
SID:9077
CH$LINK: INCHIKEY
MAEIEVLCKWDQJH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5022699
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$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60
MS$FOCUSED_ION: PRECURSOR_M/Z 365
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-000x-0291000000-134f42a8645c2f1b9bc5
PK$ANNOTATION: m/z struct. num formula mass
284.2 1 1 C17H18NO3 284.12867
292.1 1 1 C13H10NO5S 292.02797
348.1 1 1 C17H18NO5S 348.09057
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
108.0 2001.26 3
112.9 126.79 1
114.1 227.46 1
115.0 114.67 1
116.1 73.29 1
122.1 555.35 1
124.0 46.52 1
128.0 1151.73 2
129.1 1794.73 3
132.0 91.16 1
139.1 115.58 1
139.9 63.70 1
141.1 2647.79 4
142.9 168.27 1
145.0 362.89 1
152.0 5103.29 8
153.1 316.39 1
154.0 101.14 1
155.1 135.79 1
156.1 14891.41 23
158.1 104.22 1
160.1 435.76 1
162.1 110.16 1
164.1 2842.96 4
166.1 896.53 1
167.1 315.70 1
168.0 495.15 1
169.0 2712.45 4
170.1 4591.95 7
171.2 195.22 1
172.1 336.05 1
177.1 45.82 1
177.9 136.29 1
179.1 199.58 1
180.1 527.17 1
181.1 6087.82 9
182.3 444.74 1
183.1 10484.67 16
184.1 156744.93 244
185.0 677.83 1
186.1 1887.00 3
187.1 160.07 1
188.1 32.28 1
192.1 244.04 1
193.0 35.93 1
194.1 774.29 1
195.1 612.34 1
196.1 4420.33 7
197.0 2249.13 4
198.1 9903.27 15
199.1 153.84 1
206.0 151.01 1
207.1 394.29 1
208.1 2801.29 4
209.0 237.61 1
210.0 386.60 1
211.3 140.11 1
212.2 24620.57 38
214.0 201.89 1
215.9 92.49 1
222.3 265.71 1
223.1 912.83 1
224.0 44.72 1
225.2 71.44 1
226.1 178.15 1
227.0 1433.35 2
228.1 1302.61 2
229.2 232.27 1
230.2 288.13 1
232.0 94.16 1
238.2 13301.93 21
239.2 2496.19 4
240.2 640525.38 999
241.1 368.20 1
242.1 6070.04 9
242.9 311.99 1
248.0 5525.45 9
255.0 19.13 1
256.2 930.47 1
266.2 27204.20 42
272.1 301.64 1
274.0 74.31 1
282.4 128.22 1
283.2 1547.22 2
284.2 175018.59 273
285.2 2426.72 4
292.1 43126.79 67
292.7 29.46 1
300.1 99.32 1
302.4 348.49 1
304.1 1391.69 2
306.1 1103.42 2
309.1 815.12 1
309.9 65.52 1
312.0 77.08 1
315.1 40.16 1
330.2 381.35 1
346.0 285.70 1
347.3 1007.90 2
348.1 131610.23 205
349.0 186.76 1
365.1 4318.90 7
389.5 199.21 1
390.4 4884.17 8
391.3 5617.44 9
392.2 2277.61 4
393.2 255.95 1
394.2 228.19 1
//