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MassBank Record: MSBNK-MSSJ-MSJ00745

Citric acid-[5-13C]; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-189]+

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

ACCESSION: MSBNK-MSSJ-MSJ00745
RECORD_TITLE: Citric acid-[5-13C]; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-189]+
DATE: 2021.10.19
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: The sample analyzed is labeled with 13C at the carbon atom 5.
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Supplemental material page 21 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$NAME: Citric acid-[5-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
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)/i3+1
CH$LINK: CHEMSPIDER 8165754
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-LBPDFUHNSA-N
CH$LINK: PUBCHEM CID:9990172

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar (200 kPa)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS+DG (Agilent Technologies, Santa Clara, CA, USA)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 70 C (Duration 2 min)-280 C (rate:10 C/min; Duration 3 min)
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C30H64O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 648.372913
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TBDMS
MS$FOCUSED_ION: PRECURSOR_M/Z 460.20825

PK$SPLASH: splash10-006t-5911000000-d1016cdf4c1c696c880f
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  300.25 C12(13C)H23O4Si2+ 300.11630 446
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  67.05 6220 19
  68.05 9420 30
  73.1 242070 779
  74.1 3556 11
  115.1 101559 326
  147.15 310271 999
  148.15 10534 33
  149.15 3980 12
  189.2 34762 111
  254.15 82245 264
  283.35 3138 10
  300.25 6252 20
  328.3 21967 70
  329.95 3523 11
  387.3 18177 58
  388.25 14049 45
  460.2 46258 148
//

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