MassBank Record: KO000383

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Citric 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: KO000383
RECORD_TITLE: Citric 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 C005

CH$NAME: Citrate
CH$NAME: 2-Hydroxytricarballylic acid
CH$NAME: 2-Hydroxy-1,2,3-propanetricarboxylic acid
CH$NAME: Citric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.027
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
CH$LINK: CAS 77-92-9
CH$LINK: CHEBI 30769
CH$LINK: CHEMPDB CIT
CH$LINK: COMPTOX DTXSID3020332
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N
CH$LINK: KEGG C00158
CH$LINK: NIKKAJI J2.824J
CH$LINK: PUBCHEM SID:3458

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$FOCUSED_ION: PRECURSOR_M/Z 191
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01p9-9500000000-9a502981b0a9e1ea35ad
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  37.1 49505.0 5.0
  41.2 173268.0 16.0
  43.1 247525.0 23.0
  57.1 1143570.0 109.0
  59.1 123762.0 12.0
  63.9 69307.0 7.0
  67.2 1287130.0 122.0
  85.1 5178220.0 492.0
  87.1 8901000.0 845.0
  103.2 89109.0 8.0
  111.1 1.05248E7 999.0
  129.2 163366.0 16.0
  148.2 24752.5 2.0
  154.6 29703.0 3.0
//