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MassBank Record: KO000385

Citric acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO000385
RECORD_TITLE: Citric acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0a4r-9000000000-b8a975c2d639d8c91afb
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  39.100 118812.0 180
  41.000 173267.5 263
  43.100 188119.0 285
  57.000 658416.5 999
  59.300 99010.0 150
  63.900 44554.5 68
  67.000 321782.5 488
  85.200 148515.0 225
  87.300 371287.5 563
  110.900 99010.0 150
//

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