MassBank Record: MSBNK-Keio_Univ-KO000886
ACCESSION: MSBNK-Keio_Univ-KO000886
RECORD_TITLE: Glu-Glu; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, 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$LINK: NIKKAJI
J364.668H
CH$LINK: PUBCHEM
SID:4610
CH$LINK: INCHIKEY
KOSRFJWDECSPRO-WDSKDSINSA-N
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 275
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0fb9-2900000000-67d30e7cf1fd6ff9ac80
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
41.700 34653.5 6
43.800 24752.5 4
54.200 168317.0 30
56.400 59406.0 10
58.000 54455.5 10
59.100 871288.0 153
67.000 272277.5 48
70.800 108911.0 19
73.400 74257.5 13
74.000 29703.0 5
82.100 673268.0 118
84.100 1039605.0 183
85.000 138614.0 24
86.000 123762.5 22
99.000 49505.0 9
99.900 153465.5 27
100.900 777228.5 137
102.000 5678223.5 999
109.200 653466.0 115
109.600 59406.0 10
111.200 173267.5 30
112.400 84158.5 15
112.900 396040.0 70
115.200 64356.5 11
123.000 29703.0 5
123.800 19802.0 3
125.000 29703.0 5
126.000 217822.0 38
127.200 2064358.5 363
128.000 5148520.0 906
128.600 143564.5 25
139.900 39604.0 7
140.200 118812.0 21
141.200 118812.0 21
143.400 232673.5 41
144.700 39604.0 7
146.100 915842.5 161
151.200 29703.0 5
153.000 44554.5 8
169.600 222772.5 39
//