ACCESSION: MSBNK-MSSJ-MSJ00703
RECORD_TITLE: Citric acid-[6-13C]; GC-EI-Q; MS; POSITIVE; 4 TBDMS-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 6.
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$NAME: Citric acid-[6-13C]
CH$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: 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 648.372913
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TBDMS

PK$SPLASH: splash10-00di-9300320000-f9197c9085cbf72e6f22
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  299.05 C13H23O4Si2+ 299.11294 210
  357.15 C17H33O4Si2+ 357.19119 115
  431.15 C19H39O5Si3+ 431.20998 139
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  56.05 56559 10
  57.05 229747 43
  58 66038 12
  59 214878 40
  67 62103 11
  72.05 57095 10
  73.05 5238138 999
  74.05 447650 85
  75.05 491928 93
  99.05 75648 14
  115.1 294038 56
  116.05 65107 12
  117.05 63400 12
  131.05 60097 11
  133.05 195436 37
  147.1 1151990 219
  148.1 191425 36
  149.05 278560 53
  171.1 59633 11
  189.05 101211 19
  206.95 85540 16
  221.05 87042 16
  254.05 107982 20
  260.1 70622 13
  299.05 63153 12
  341.15 52728 10
  357.15 372550 71
  358.15 113168 21
  383.1 73201 13
  386.1 61122 11
  431.15 446474 85
  432.15 179245 34
  433.15 81003 15
  459.15 58000 11
  460.1 1146417 218
  461.1 413343 78
  462.1 201158 38
  489.2 77230 14
  502.15 69559 13
  591.25 55940 10
  592.25 893459 170
  593.25 430785 82
  594.25 230678 43
  595.25 72176 13
//