MassBank Record: KO000652

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Digalacturonic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000652
RECORD_TITLE: Digalacturonic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-03k9-7900000000-7fce1cdd18f6509e4737
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  50.6 24752.5 5.0
  56.9 118812.0 22.0
  59.2 1029700.0 188.0
  69.0 113862.0 21.0
  71.1 1282180.0 235.0
  73.0 5039610.0 922.0
  74.9 44554.5 8.0
  83.2 222772.0 41.0
  85.1 3237630.0 592.0
  87.1 455446.0 83.0
  89.0 1509900.0 276.0
  95.0 618812.0 113.0
  97.0 341584.0 62.0
  99.0 460396.0 84.0
  100.9 2400990.0 439.0
  103.2 1009900.0 185.0
  112.3 29703.0 5.0
  113.2 5460400.0 999.0
  114.8 5331690.0 975.0
  126.1 29703.0 5.0
  129.0 84158.5 15.0
  130.8 1376240.0 252.0
  133.0 381188.0 70.0
  156.8 435644.0 80.0
  163.5 49505.0 9.0
  172.9 54455.5 10.0
  175.3 118812.0 22.0
  193.3 480198.0 88.0
  217.1 9901.0 2.0
  235.1 891090.0 163.0
//