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MassBank Record: MSBNK-MSSJ-MSJ00682

Citric acid; GC-EI-Q; MS; POSITIVE; 4 TMS-derivative

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

ACCESSION: MSBNK-MSSJ-MSJ00682
RECORD_TITLE: Citric acid; GC-EI-Q; MS; POSITIVE; 4 TMS-derivative
DATE: 2021.09.14
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: DERIVATIVE_TYPE 4TMS; DERIVATIVE_FORMULA C18H40O7Si4; DERIVATIVE_MASS 480.18511
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$NAME: Citric acid
CH$COMPOUND_CLASS: Natural Product
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)
CH$LINK: CAS 77-92-9
CH$LINK: CHEBI 30769
CH$LINK: CHEMSPIDER 305
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:311

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$SPLASH: splash10-00di-9432000000-6e9e837d92f91d3e4b84
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  273.1 C11H21O4Si2+ [M+4TMS-C(O)OTMS-OTMS-H]+ 273.09729 9.92
  347.1 C13H27O5Si3+ [M+4TMS-C(O)OTMS-CH3-H]+ 347.11608 46.3
  363.1 C14H31O5Si3+ [M+4TMS-C(O)OTMS]+ 363.14738 130
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  58.05 38108 10
  59.05 58513 15
  67.05 172908 47
  69 51226 13
  72.15 145414 39
  73.05 3669493 999
  74.05 315401 85
  75.05 424846 115
  99.05 37429 10
  115.05 60073 16
  117 57974 15
  129.1 109825 29
  131.05 89386 24
  133.05 176121 47
  143.05 48884 13
  147.1 1276134 347
  148.1 195161 53
  149.05 188707 51
  183 78521 21
  211 109350 29
  217.05 57323 15
  221.05 83554 22
  231.05 61322 16
  257.05 86705 23
  273.1 1074330 292
  274.1 236850 64
  275.05 112266 30
  305.1 81593 22
  347.1 231575 63
  348.1 69490 18
  349.1 37769 10
  363.1 266788 72
  364.1 80249 21
  365.1 39223 10
  375.1 220146 59
  376.1 68961 18
  465.15 133329 36
  466.1 51127 13
//

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