MassBank Record: MSBNK-Keio_Univ-KO009077
ACCESSION: MSBNK-Keio_Univ-KO009077
RECORD_TITLE: Sulindac; LC-ESI-IT; MS2; m/z: 357; [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 S054
CH$NAME: Sulindac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H17FO3S
CH$EXACT_MASS: 356.08824
CH$SMILES: OC(=O)CC(=C(C)1)c(c3)c(ccc(F)3)C(=Cc(c2)ccc(S(C)=O)c2)1
CH$IUPAC: InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
CH$LINK: CAS
38194-50-2
CH$LINK: CHEBI
9352
CH$LINK: KEGG
C01531
CH$LINK: NIKKAJI
J3.501G
CH$LINK: PUBCHEM 4693
CH$LINK: INCHIKEY
MLKXDPUZXIRXEP-MFOYZWKCSA-N
CH$LINK: COMPTOX
DTXSID4023624
AC$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 1.05
MS$FOCUSED_ION: PRECURSOR_M/Z 357
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-000y-0095000000-0a507959838acf3f73cb
PK$ANNOTATION: m/z struct. num formula mass
297.1 1 1 C18H14FOS 297.07494
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
102.0 444.17 1
107.1 2959.64 2
109.0 215.45 1
114.1 235.48 1
121.0 451.14 1
122.1 990.88 1
123.0 1667.56 1
125.1 895.23 1
129.1 55.52 1
131.0 498.53 1
133.0 1222.81 1
133.9 666.35 1
135.0 1057.15 1
136.1 1271.51 1
137.1 1460.87 1
141.0 997.63 1
142.0 413.71 1
145.0 632.69 1
146.0 896.84 1
147.0 750.31 1
148.9 1280.69 1
151.1 1757.86 1
152.1 1963.08 1
153.0 6073.98 4
159.1 2501.96 2
161.1 4665.30 3
162.1 1359.58 1
163.1 3914.61 3
165.1 945.79 1
167.0 431.72 1
168.1 293.08 1
171.1 360.41 1
172.0 1093.98 1
173.1 2746.02 2
177.0 3678.70 2
178.0 1862.82 1
187.1 905.65 1
189.1 2298.72 2
191.1 826.26 1
192.9 552.04 1
197.1 239.70 1
199.1 1861.84 1
201.1 465.71 1
203.1 459.96 1
205.1 1522.99 1
209.3 154.46 1
211.0 453.81 1
213.1 901.99 1
215.1 4554.61 3
216.0 744.61 1
217.2 626.81 1
219.1 122.27 1
220.0 1485.70 1
221.1 5238.55 4
222.0 3930.17 3
222.9 992.04 1
224.2 578.93 1
224.9 231.44 1
227.0 539.07 1
228.0 533.98 1
229.1 962.63 1
230.1 1191.73 1
231.1 325.31 1
232.1 255.46 1
233.1 712056.68 478
234.1 232988.02 156
235.1 102441.62 69
236.1 4781.16 3
237.1 3543.14 2
238.2 2892.95 2
239.2 233.85 1
243.0 158.96 1
244.1 1048.32 1
245.1 2118.03 1
246.1 4356.93 3
247.1 156690.54 105
248.1 1251992.32 840
249.1 64073.38 43
250.1 66136.37 44
251.1 5202.95 3
253.2 961.32 1
254.2 679.59 1
254.8 270.24 1
258.0 1262.96 1
259.0 1872.71 1
260.2 946.37 1
261.1 2245.71 2
262.2 2629.02 2
263.1 23558.28 16
264.1 36969.47 25
265.1 29073.26 20
266.2 6061.43 4
267.3 2662.00 2
269.3 3854.30 3
271.2 401.55 1
273.0 1147.15 1
274.2 1299.52 1
275.1 3203.77 2
276.1 24439.81 16
277.0 5807.27 4
278.0 5960.87 4
279.1 24915.89 17
280.1 236776.08 159
281.1 27178.77 18
282.0 51148.59 34
283.1 7047.81 5
291.1 5189.82 3
292.1 7689.40 5
293.1 17135.00 12
294.1 263145.51 177
295.1 118559.20 80
296.1 182100.56 122
297.1 525501.78 353
298.1 35741.38 24
299.4 340.33 1
300.0 1263.34 1
302.7 351.06 1
304.1 123.61 1
305.1 609.72 1
306.1 2129.53 1
307.0 1909.67 1
307.9 292.49 1
309.1 8579.94 6
310.2 3566.83 2
311.1 180270.45 121
312.0 1257.75 1
313.1 196844.97 132
314.1 872.42 1
315.1 718.18 1
316.2 140.39 1
320.1 1625.36 1
321.3 2296.55 2
322.1 35639.24 24
323.1 64.03 1
324.1 59467.63 40
325.1 965.29 1
326.4 111.09 1
327.2 138.71 1
337.1 355.05 1
338.0 790.85 1
339.1 132105.90 89
340.1 1488225.80 999
341.1 2579.86 2
342.1 247865.37 166
343.4 1038.84 1
348.4 119.76 1
356.0 120.96 1
357.1 16790.03 11
383.7 93.80 1
387.3 676.85 1
390.1 4665.26 3
391.0 58155.45 39
392.1 10684.81 7
393.3 2260.22 2
401.9 91.14 1
409.9 236.47 1
//