ACCESSION: MSBNK-MSSJ-MSJ00701
RECORD_TITLE: Citric acid-[1-13C]; GC-EI-Q; MS; POSITIVE; 4TBDMS-derivative
DATE: 2021.09.17
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 1.
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$NAME: Citric acid-[1-13C]
CH$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)/i5+1
CH$LINK: CHEMSPIDER 8165754
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-HOSYLAQJSA-N

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 648.37291
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TBDMS

PK$SPLASH: splash10-00di-9301420000-8db0b552b4cfc55f6c83
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  300.05 C12(13C)H23O4Si2+ 300.11630 221
  358.15 C16(13C)H33O4Si2+ 358.19455 124
  432.15 C18(13C)H39O5Si3+ 432.21334 147
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  57.05 306909 39
  58 105628 13
  59 369977 47
  72.05 97595 12
  73 7840257 999
  74.05 760558 96
  75 773956 98
  99.05 122320 15
  115.1 501790 63
  116.05 85238 10
  117.05 103156 13
  133.05 312992 39
  147.1 2055497 261
  148.1 329068 41
  149.05 479442 61
  189.05 176496 22
  206.95 150380 19
  221 160138 20
  254.05 197833 25
  259.05 154774 19
  260.05 82860 10
  300.05 130730 16
  358.15 710410 90
  359.15 201748 25
  360.15 86476 10
  386.1 110935 14
  432.15 844542 107
  433.15 309602 39
  434.1 148660 18
  459.15 124236 15
  460.1 2158180 275
  461.15 763411 97
  462.1 387566 49
  463.1 92959 11
  490.2 154134 19
  502.15 139583 17
  591.25 120518 15
  592.25 1688611 215
  593.25 778509 99
  594.25 406539 51
  595.25 129228 16
//