MassBank Record: MSBNK-Keio_Univ-KO008970
ACCESSION: MSBNK-Keio_Univ-KO008970
RECORD_TITLE: Glu-Glu; LC-ESI-IT; MS2; m/z: 277; [M+H]+
DATE: 2012.10.22 (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 G043
CH$NAME: Glu-Glu
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H16N2O7
CH$EXACT_MASS: 276.09575
CH$SMILES: OC(=O)CCC(N)C(=O)NC(CCC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
CH$LINK: CAS
3929-61-1
CH$LINK: KEGG
C01425
CH$LINK: PUBCHEM 4610
CH$LINK: INCHIKEY
KOSRFJWDECSPRO-WDSKDSINSA-N
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 277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0a4i-0090000000-fa231bc2feb315abdae2
PK$ANNOTATION: m/z struct. num formula mass
241.1 0 1 C10H13N2O5 241.08245
259.1 0 1 C10H15N2O6 259.09301
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
77.0 3.83 1
83.1 76.14 1
84.1 104.17 1
87.2 39.67 1
91.0 35.70 1
93.2 5.00 1
95.1 151.67 2
97.2 58.22 1
102.0 6.33 1
104.0 85.31 1
105.1 28.33 1
106.1 25.25 1
107.1 69.83 1
109.1 27.67 1
110.2 51.78 1
111.1 51.95 1
113.1 15.11 1
114.1 20.58 1
116.9 5.75 1
118.2 14.64 1
119.1 42.00 1
120.1 103.53 1
121.2 91.06 1
123.1 147.17 1
125.1 48.58 1
127.0 5.11 1
128.1 12.06 1
129.0 70.33 1
130.1 315.14 3
131.0 16.58 1
132.1 32.94 1
133.1 72.36 1
135.1 66.78 1
137.1 183.34 2
139.1 7.36 1
141.0 22.72 1
145.1 50.53 1
147.1 99.92 1
148.0 156.59 2
149.0 169.56 2
151.1 149.22 1
157.1 154.75 2
159.1 67.84 1
159.9 8.81 1
161.1 303.50 3
163.1 247.28 2
164.2 15.22 1
165.0 953.94 9
166.1 16.94 1
167.0 52.72 1
168.1 19.53 1
171.0 113.89 1
171.9 24.25 1
173.0 116.59 1
175.1 57.47 1
175.9 23.56 1
177.1 148.45 1
177.9 6.25 1
179.1 617.12 6
181.2 8.08 1
183.1 433.04 4
185.2 16.44 1
186.1 18.31 1
187.2 48.56 1
189.1 179.81 2
190.1 20.92 1
191.1 87.64 1
192.1 59.39 1
193.1 225.70 2
195.1 98.17 1
199.2 78.81 1
201.1 30.89 1
202.2 22.31 1
203.0 763.74 8
204.1 35.11 1
205.2 98.09 1
206.2 56.20 1
207.2 54.67 1
209.2 26.03 1
211.0 61.89 1
213.0 344.31 3
214.1 10.78 1
215.1 5.42 1
216.0 54.94 1
217.2 323.59 3
219.2 126.45 1
220.1 38.39 1
221.1 4457.69 44
223.1 475.15 5
226.8 5.50 1
230.3 5.89 1
231.2 271.03 3
233.1 198.17 2
234.4 93.31 1
235.2 8402.13 83
241.1 5428.64 54
242.0 13.69 1
242.9 9.14 1
244.1 6.53 1
245.0 252.20 2
246.9 45.22 1
248.1 70.67 1
249.1 319.31 3
249.9 3.14 1
251.1 20.31 1
253.1 10.25 1
254.2 4.69 1
257.1 18.83 1
258.2 169.22 2
259.1 100813.52 999
260.1 286.06 3
261.1 66.45 1
261.9 12.17 1
263.1 106.42 1
275.1 80.42 1
276.1 107.89 1
277.2 2428.17 24
278.1 56.08 1
290.2 6.72 1
291.0 12.78 1
292.6 31.67 1
296.1 10.00 1
300.0 28.03 1
304.0 28.86 1
315.8 23.58 1
318.2 3.44 1
319.4 12.56 1
326.6 2.75 1
//