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MassBank Record: MSBNK-MSSJ-MSJ00721

Citric acid; GC-EI-QQ; MS2; POSITIVE; CID 15 V; 4 TMS-derivative; [M-117]+

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

ACCESSION: MSBNK-MSSJ-MSJ00721
RECORD_TITLE: Citric acid; GC-EI-QQ; MS2; POSITIVE; CID 15 V; 4 TMS-derivative; [M-117]+
DATE: 2021.09.22
AUTHORS: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
LICENSE: CC BY
COPYRIGHT: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
PUBLICATION: Nobuyuki Okahashi et al. Mass Spectrometry 2019 vol. 8, A0073.
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Table 1 and Supplemental material pages 14 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: Citric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02701
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$LINK: CHEMSPIDER 305
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:311

AC$INSTRUMENT: GCMS-TQ8040 (Shimadzu, Kyoto, Japan)
AC$INSTRUMENT_TYPE: GC-EI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar (200 kPa)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS+DG (Agilent Technologies, Santa Clara, CA, USA)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 60 C (Duration 3.5 min)-325 C (rate:10 C/min; Duration 10 min)
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C18H40O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 480.18511
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$FOCUSED_ION: PRECURSOR_M/Z 363.14738

PK$SPLASH: splash10-00di-1490000000-335856277360afc71560
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  273.05 C11H21O4Si2+ [M+4TMS-C(O)OTMS-OTMS-H]+ 273.09729 173
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  67.05 6965 35
  73.15 31312 160
  111.1 5751 29
  128.9 3979 20
  147.1 3217 16
  183.05 87670 449
  229.15 3976 20
  231.25 5446 27
  257.15 9516 48
  272.15 2473 12
  273.05 195031 999
//

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