MassBank Record: MSBNK-Keio_Univ-KO009242
ACCESSION: MSBNK-Keio_Univ-KO009242
RECORD_TITLE: Specitinomycin; LC-ESI-IT; MS2; m/z: 333; [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 S044
CH$NAME: Specitinomycin
CH$NAME: Spectinomycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H24N2O7
CH$EXACT_MASS: 332.15835
CH$SMILES: CNC(C(O)3)C(O)C([H])(O1)C([H])(C(NC)3)OC(O)(C(=O)2)C([H])(OC(C)C2)1
CH$IUPAC: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
CH$LINK: CAS
1695-77-8
CH$LINK: KEGG
C02078
CH$LINK: NIKKAJI
J7.562K
CH$LINK: PUBCHEM
SID:5164
CH$LINK: INCHIKEY
UNFWWIHTNXNPBV-WXKVUWSESA-N
CH$LINK: COMPTOX
DTXSID9023592
AC$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 0.90
MS$FOCUSED_ION: PRECURSOR_M/Z 333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-000i-0931000000-72bf96c01e6ac30e14de
PK$ANNOTATION: m/z struct. num formula mass
140.0 1 1 C7H10NO2 140.07115
158.0 1 1 C7H12NO3 158.08172
189.1 1 1 C8H17N2O3 189.12392
245.1 0 1 C10H17N2O5 245.11375
289.2 0 1 C12H21N2O6 289.13996
305.2 0 1 C13H25N2O6 305.17126
315.2 0 1 C14H23N2O6 315.15561
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
92.2 5.44 3
93.2 1.44 1
94.1 104.75 67
95.1 25.07 16
96.1 28.18 18
97.1 2.56 2
98.1 295.27 189
99.1 23.25 15
100.1 109.51 70
101.0 10.19 7
102.1 18.00 12
105.1 2.75 2
108.1 56.32 36
109.1 35.25 23
110.1 115.78 74
111.0 18.31 12
112.1 192.71 123
113.1 4.13 3
114.1 48.69 31
115.1 8.50 5
116.1 197.22 126
118.2 6.38 4
119.0 8.07 5
120.0 21.06 13
121.1 7.13 5
122.1 306.13 196
123.1 44.01 28
124.1 60.13 39
125.0 34.76 22
126.1 168.46 108
127.0 36.50 23
128.1 53.50 34
129.2 5.38 3
130.1 42.82 27
132.0 45.95 29
133.1 8.57 5
135.1 130.33 84
136.1 12.94 8
137.0 22.62 14
138.0 73.45 47
139.1 2.62 2
140.0 641.83 411
141.1 9.00 6
142.1 121.51 78
144.1 1.81 1
145.1 6.75 4
147.0 2.88 2
149.1 2.56 2
150.0 14.88 10
151.0 9.19 6
152.1 21.75 14
153.1 113.75 73
154.1 67.94 44
155.1 5.31 3
156.0 100.20 64
157.1 16.26 10
158.0 302.77 194
159.2 1.44 1
160.1 11.31 7
162.1 17.01 11
163.0 7.50 5
164.1 19.63 13
165.1 9.25 6
166.1 7.19 5
167.0 3.06 2
168.1 8.94 6
169.1 47.07 30
170.1 72.20 46
171.1 18.63 12
172.0 12.50 8
173.1 4.94 3
174.1 8.81 6
175.9 13.06 8
178.1 16.75 11
179.1 2.69 2
180.1 17.87 11
181.1 2.50 2
182.0 35.01 22
183.1 41.94 27
184.0 20.06 13
186.1 20.19 13
187.1 331.02 212
189.1 1558.94 999
190.1 3.13 2
190.9 16.57 11
193.0 6.06 4
194.1 5.75 4
196.1 27.69 18
198.1 34.38 22
199.1 159.14 102
200.0 49.88 32
201.1 26.00 17
202.1 29.81 19
203.2 5.69 4
204.3 6.56 4
205.1 63.82 41
206.2 4.00 3
207.1 138.20 89
208.0 8.06 5
209.0 0.69 1
210.1 36.38 23
211.1 4.25 3
212.2 34.25 22
213.1 10.94 7
214.1 8.63 6
217.2 13.75 9
219.1 60.56 39
220.0 3.44 2
222.1 41.00 26
222.9 7.00 4
224.1 19.81 13
225.0 5.75 4
226.1 13.06 8
227.1 227.76 146
228.1 65.50 42
229.1 24.75 16
230.0 2.88 2
231.1 17.56 11
233.0 32.38 21
235.1 15.37 10
238.1 5.13 3
240.2 2.25 1
241.1 1.69 1
242.1 20.19 13
243.2 119.07 76
244.0 29.38 19
245.1 130.39 84
247.1 16.63 11
249.0 7.63 5
251.0 3.38 2
251.9 0.88 1
253.2 28.50 18
254.1 9.13 6
256.2 18.75 12
257.1 28.13 18
258.0 4.94 3
259.0 1.63 1
260.1 10.19 7
261.1 7.75 5
266.1 32.69 21
269.1 67.26 43
270.3 15.93 10
271.1 106.33 68
273.1 59.51 38
275.2 21.07 14
279.2 3.88 2
284.1 98.95 63
287.2 124.02 79
289.2 240.59 154
291.2 34.12 22
297.2 76.07 49
300.2 4.13 3
302.2 147.76 95
305.2 178.13 114
313.4 1.56 1
314.3 5.94 4
315.2 264.27 169
315.9 5.75 4
322.4 5.63 4
326.7 3.12 2
332.1 3.88 2
333.3 154.64 99
348.9 1.06 1
//
