ACCESSION: MSBNK-MSSJ-MSJ00746
RECORD_TITLE: Citric acid-[6-13C]; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-189]+
DATE: 2021.10.25
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 6.
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$NAME: Citric acid-[6-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C₆H₈O₇
CH$EXACT_MASS: 192.02701
CH$SMILES: C(C(=O)O)C(CC(=O)O)([13C](=O)O)O
CH$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: INCHIKEY KRKNYBCHXYNGOX-HOSYLAQJSA-N

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 648.37291
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TBDMS
MS$FOCUSED_ION: PRECURSOR_M/Z 460.20825

PK$SPLASH: splash10-006t-4911100000-c3e875d92d19061ff289
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  299.15 C13H23O4Si2+ 299.11294 124
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  66.95 10950 42
  73.05 189129 738
  115.15 79339 309
  133.4 3650 14
  147.05 255936 999
  148.1 6462 25
  189.1 27591 107
  254.1 59990 234
  299.15 4608 17
  301.3 4340 16
  328.2 19722 77
  387.2 18705 73
  460.25 50611 197
//