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MassBank Record: KO000381

Citric acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO000381
RECORD_TITLE: Citric acid; LC-ESI-QQ; MS2; CE:10 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$EXACT_MASS: 192.02700
CH$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$LINK: KEGG C00158
CH$LINK: NIKKAJI J2.824J
CH$LINK: PUBCHEM SID:3458
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020332

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 10 V

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

PK$SPLASH: splash10-0006-0900000000-a587dddf188152c5d7b0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  36.900 54455.5 4
  44.900 24752.5 2
  58.700 24752.5 2
  86.800 54455.5 4
  93.000 49505.0 4
  103.100 54455.5 4
  108.700 79208.0 6
  110.900 1336635.0 95
  128.700 237624.0 17
  129.500 29703.0 2
  130.800 99010.0 7
  144.900 34653.5 2
  147.000 133663.5 10
  158.000 79208.0 6
  173.100 336634.0 24
  191.300 13985162.5 999
//

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