ACCESSION: MSBNK-MSSJ-MSJ00685
RECORD_TITLE: Citric acid-[6-13]; GC-EI-Q; MS; POSITIVE; 4TMS-derivative
DATE: 2021.09.15
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 4TMS; DERIVATIVE_FORMULA C18H40O7Si4; DERIVATIVE_MASS 481.18847 (13C-labeled)
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Fig.2(b) and Table 1, and Supplemental material page 3 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: 192.027005
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS+DG (Agilent Technologies, Santa Clara, CA, USA)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 60 C (Duration 3.5 min)-325 C (rate:10 C/min; Duration 10 min)
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C18H40O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 480.18511
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS

PK$SPLASH: splash10-00di-9774000000-20fa056e022ee49f6b42
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  273 C11H21O4Si2+ [M+4TMS-C(O)OTMS-OTMS-H]+ 273.09729 356
  347 C13H27O5Si3+ [M+4TMS-C(O)OTMS-CH3-H]+ 347.11608 334
  363 C14H31O5Si3+ [M+4TMS-C(O)OTMS]+ 363.14738 406
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  55 98535 11
  58 136649 16
  59 225151 26
  61 94969 11
  67 570660 67
  69 186215 22
  72.15 750587 89
  73.05 8387002 999
  74.05 1327135 158
  75 1782833 212
  76 110204 13
  98.95 160766 19
  102.95 117571 13
  110.95 89424 10
  115 258415 30
  116 153961 18
  116.95 209232 24
  129.05 496388 59
  131 447641 53
  132.05 92147 10
  132.95 827306 98
  134 119889 14
  134.95 100479 11
  141 110268 13
  143 211481 25
  146.05 96008 11
  147 5658270 673
  148.05 929724 110
  149 920980 109
  150 112786 13
  182.95 432444 51
  185.95 104593 12
  190.9 100322 11
  206.9 142114 16
  211.95 602245 71
  212.95 105713 12
  213.95 120972 14
  214.95 144090 17
  216.9 231207 27
  217.95 141150 16
  220.95 443159 52
  221.95 104214 12
  229 129754 15
  230.95 283156 33
  256.95 464028 55
  257.95 136132 16
  272.05 122722 14
  273 5680463 676
  273.95 1349041 160
  274.95 602571 71
  275.95 101781 12
  286 146401 17
  298.95 89081 10
  302 108943 12
  303 138758 16
  305.05 441884 52
  306 209967 24
  307 90103 10
  319 136580 16
  333.95 95558 11
  347 1406406 167
  348 465068 55
  349 232209 27
  349.95 83932 9
  363 1475044 175
  364 463876 55
  365 238590 28
  376 1286258 153
  377 394082 46
  377.95 234581 27
  466 770207 91
  467 312468 37
  468 172534 20
//