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MassBank Record: MSBNK-MSSJ-MSJ00683

Citric acid-[1-13C]; GC-EI-Q; MS; POSITIVE; 4TMS-derivative

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00683
RECORD_TITLE: Citric acid-[1-13C]; GC-EI-Q; MS; POSITIVE; 4TMS-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 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$NAME: Citric acid-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02701
CH$SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
CH$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)/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$FOCUSED_ION: DERIVATIVE_FORM C18H40O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 480.18511
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS

PK$SPLASH: splash10-00di-9654000000-637efaf5b9ff61bec891
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  274.05 C10(13C)H21O4Si2+ [M+4TMS-C(O)OTMS-OTMS-H]+ 274.10065 185
  348.05 C12(13C)H27O5Si3+ [M+4TMS-C(O)OTMS-CH3-H]+ 348.11944 200
  364.05 C13(13C)H31O5Si3+ [M+4TMS-C(O)OTMS]+ 364.15074 277
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  55.05 89292 10
  58.05 116283 13
  59.05 204731 24
  61 86967 10
  67 306094 36
  68 312598 37
  69 115993 13
  70 126062 15
  72.15 565316 68
  73.05 8289567 999
  74.05 1157205 139
  75 1589791 191
  76 103177 12
  99 98006 11
  102.05 95727 11
  103 109679 13
  115 220422 26
  116.05 96073 11
  117 226114 27
  129.05 422308 50
  131 370281 44
  133 693850 83
  134 102015 12
  143 118662 14
  144.05 106849 12
  146.15 102097 12
  147.05 4855536 585
  148.05 785598 94
  149.05 792920 95
  150.05 101412 12
  183.95 339708 40
  185 90570 10
  206.95 111305 13
  211.95 487625 58
  213 83614 10
  213.95 98620 11
  217 187566 22
  218 119436 14
  221 359666 43
  231 152466 18
  232 145631 17
  258 383796 46
  259 102617 12
  273.05 124888 15
  274.05 4615628 556
  275 992767 119
  276.05 488700 58
  286 119487 14
  302.05 87677 10
  305.05 223041 26
  306.1 323487 38
  307.05 112488 13
  348.05 1148987 138
  349.05 361549 43
  350.05 200234 24
  364.05 1253836 151
  365.05 389136 46
  366.05 201771 24
  376.05 1042362 125
  377.05 332403 40
  378 191154 23
  466.05 651977 78
  467.05 259748 31
  468.05 146960 17
//

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