ACCESSION: MSBNK-MSSJ-MSJ00684
RECORD_TITLE: Citric acid-[5-13C]; GC-EI-Q; MS; POSITIVE; 4TMS-derivative
DATE: 2021.08.26
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. Carbon atom 5 is equivalent to Carbon atom 1 in citric acid.
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$NAME: Citric acid-[5-13C]
CH$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)/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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$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$FOCUSED_ION: DERIVATIVE_FORM C17H40O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 481.18847
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS

PK$SPLASH: splash10-00di-9774000000-62dabf2c21a0a2bcd366
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  274 C10(13C)H21O4Si2+ [M+4TMS-C(O)OTMS-OTMS-H]+ 274.1006 367
  348 C12(13C)H27O5Si3+ [M+4TMS-C(O)OTMS-CH3-H]+ 348.1194 343
  364.05 C13(13C)H31O5Si3+ [M+4TMS-C(O)OTMS]+ 364.1507 277
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  55 95542 11
  58 134431 15
  59 219937 26
  61 90687 10
  67 302284 35
  68 305449 36
  69 117127 13
  70 132082 15
  72.15 733288 87
  73.05 8393872 999
  74.05 1247138 148
  75 1708522 203
  76 107721 12
  98.95 120852 14
  103 109556 13
  115 248927 29
  116 112644 13
  116.95 272319 32
  129 472569 56
  131 449546 53
  132.05 94167 11
  132.95 858370 102
  134 119999 14
  135 99289 11
  143 134438 15
  144.05 125411 14
  146.05 102527 12
  147 5234146 622
  148.05 905669 107
  149 883748 105
  150 115841 13
  183.95 434001 51
  184.95 114122 13
  185.95 97492 11
  189.95 84741 10
  190.9 102441 12
  204.95 89364 10
  206.9 149055 17
  211.95 623084 74
  212.95 104298 12
  213.9 120777 14
  214.95 105069 12
  215.95 100637 11
  216.95 243791 28
  217.95 152394 18
  220.95 466011 55
  222 114729 13
  229 84868 10
  230.05 94091 11
  231 179553 21
  231.95 178587 21
  258 476129 56
  259 128406 15
  259.95 92102 10
  273.05 240474 28
  274 5456972 649
  275 1245338 148
  276 559222 66
  276.95 87093 10
  286 154519 18
  302 98946 11
  303.05 87276 10
  304.05 96841 11
  305.05 268882 31
  306.05 318421 37
  307 117670 13
  320 87590 10
  347.05 87585 10
  348 1363620 162
  349 425482 50
  350 230585 27
  364.05 1428474 170
  365 436828 51
  366.05 214148 25
  375.05 88313 10
  376 1268284 150
  377 409193 48
  378 216190 25
  466 782583 93
  467 305838 36
  468 181508 21
//