MassBank Record: KO000651

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Digalacturonic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000651
RECORD_TITLE: Digalacturonic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D100

CH$NAME: Digalacturonate
CH$NAME: Digalacturonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H18O13
CH$EXACT_MASS: 370.07474
CH$SMILES: OC(=O)C(O1)C(O)C(O)C(O)C1OC(C(O)2)C(C(O)=O)OC(O)C(O)2
CH$IUPAC: InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1
CH$LINK: CAS 5894-59-7
CH$LINK: COMPTOX DTXSID10974440
CH$LINK: INCHIKEY IGSYEZFZPOZFNC-LKIWRGPLSA-N
CH$LINK: KEGG C02273
CH$LINK: PUBCHEM SID:5333

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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 369
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-030r-1900000000-e62b203251d54c600825
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  57.2 24752.5 3.0
  59.1 346535.0 40.0
  69.2 74257.5 8.0
  71.3 247525.0 28.0
  73.2 2509900.0 286.0
  83.1 54455.5 6.0
  85.3 1143570.0 130.0
  87.1 371288.0 42.0
  89.1 1316830.0 150.0
  95.2 267327.0 30.0
  96.9 297030.0 34.0
  98.9 400990.0 46.0
  100.9 2643570.0 301.0
  103.0 1480200.0 169.0
  110.9 24752.5 3.0
  113.3 5980200.0 682.0
  115.1 8762380.0 999.0
  119.1 103960.0 12.0
  129.0 148515.0 17.0
  131.0 6069310.0 692.0
  132.9 618812.0 71.0
  143.0 39604.0 5.0
  147.1 29703.0 3.0
  149.3 94059.5 11.0
  156.8 1668320.0 190.0
  163.4 113862.0 13.0
  173.2 282178.0 32.0
  174.9 2455450.0 280.0
  193.4 3202970.0 365.0
  235.2 2094060.0 239.0
  291.0 94059.5 11.0
  295.3 44554.5 5.0
  309.2 381188.0 43.0
//