ACCESSION: MSBNK-Keio_Univ-KO000887
RECORD_TITLE: Glu-Glu; LC-ESI-QQ; MS2; CE:50 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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 275
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-5900000000-1cb31eaf7a55d9e22955
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  42.100 217822.0 81
  44.200 34653.5 13
  51.500 14851.5 6
  54.400 202970.5 76
  56.000 29703.0 11
  59.000 698020.5 260
  67.100 227723.0 85
  70.700 108911.0 41
  72.200 9901.0 4
  82.200 519802.5 194
  84.100 698020.5 260
  85.000 118812.0 44
  85.900 39604.0 15
  99.100 29703.0 11
  101.300 321782.5 120
  102.200 2678220.5 999
  108.500 24752.5 9
  109.100 168317.0 63
  111.200 69307.0 26
  112.900 54455.5 20
  124.300 14851.5 6
  126.800 559406.5 209
  128.200 896040.5 334
  141.300 19802.0 7
  145.900 84158.5 31
//