ACCESSION: MSBNK-MSSJ-MSJ00702
RECORD_TITLE: Citric acid-[5-13C]; GC-EI-Q; MS; POSITIVE; 4TBDMS-derivative
DATE: 2021.10.04
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: DERIVATIVE_TYPE 4TBDMS; DERIVATIVE_FORMULA C30H64O7Si4; DERIVATIVE_MASS 649.37627 (13C-labeled)
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Table 1 and Supplemental material page 8 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: 192.02700
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)/i3+1
CH$LINK: CHEMSPIDER 8165754
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-LBPDFUHNSA-N
CH$LINK: PUBCHEM CID:9990172

AC$INSTRUMENT: GCMS-QP2010 Ultra (Shimadzu, Kyoto, Japan)
AC$INSTRUMENT_TYPE: GC-EI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$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

PK$SPLASH: splash10-00di-9301420000-918d450a823f2a342494
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  300.05 C12(13C)H23O4Si2+ 300.11630 221
  358.15 C16(13C)H33O4Si2+ 358.19455 124
  432.1 C18(13C)H39O5Si3+ 432.21334 262
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  57.05 274557 36
  58 97558 13
  59 336028 44
  72.05 85754 11
  73.05 7474334 999
  74.05 692063 92
  75 707874 94
  99.05 112749 15
  115.1 450388 60
  116.05 81630 10
  117.05 97473 12
  133.05 282941 37
  147.1 1889396 252
  148.1 303234 40
  149.05 438299 58
  189.05 154880 20
  206.95 140299 18
  221 142874 19
  254.05 172181 22
  259.05 141700 18
  260.05 76279 10
  300.05 116226 15
  358.15 672323 89
  359.15 194626 25
  360.1 78764 10
  386.1 102890 13
  431.15 83598 11
  432.1 798535 106
  433.15 301764 40
  434.1 142001 18
  459.15 140470 18
  460.1 2046361 273
  461.1 744626 99
  462.1 367663 49
  463.1 92183 12
  490.2 142025 18
  502.15 131862 17
  591.25 133440 17
  592.25 1547242 206
  593.25 773430 103
  594.25 400843 53
  595.25 126345 16
//