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MassBank Record: MSBNK-MSSJ-MSJ00705

Citric acid-[1,2,3,4,5,6-13C6]; GC-EI-Q; MS; POSITIVE; 4 TBDMS-derivative

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

ACCESSION: MSBNK-MSSJ-MSJ00705
RECORD_TITLE: Citric acid-[1,2,3,4,5,6-13C6]; GC-EI-Q; MS; POSITIVE; 4 TBDMS-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 1,2,3,4,5,6.
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$NAME: Citric acid-[1,2,3,4,5,6-13C6]
CH$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)/i1+1,2+1,3+1,4+1,5+1,6+1
CH$LINK: CHEMSPIDER 17345064
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-IDEBNGHGSA-N
CH$LINK: PUBCHEM CID:16217547

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$SPLASH: splash10-00di-9411200000-8f0d0febb7784b75d2ff
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  304.2 C13H23O4Si2+ 304.12972 231
  362.2 C17H33O4Si2+ 362.20797 22.0
  436.25 C19H39O5Si3+ 436.22676 53.3
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  57.1 131377 19
  58.05 79585 11
  59.05 267977 39
  71.05 106832 15
  72.15 192851 28
  73.05 6691900 999
  74.1 671063 100
  75.05 562053 83
  85.05 81451 12
  99.05 90110 13
  100.1 69216 10
  115.1 515716 77
  116.1 89283 13
  132.1 73815 10
  133.05 288529 43
  144.1 86583 12
  146.15 84272 12
  147.1 2059814 307
  148.1 357782 53
  149.1 526262 78
  150.1 70453 10
  189.15 293335 43
  190.15 83418 12
  191.1 70562 10
  199.25 102375 15
  200.15 802820 119
  201.2 154446 23
  207.1 141912 21
  219.1 82181 12
  221.15 170619 25
  230.15 71880 10
  259.15 372926 55
  262.15 93704 13
  263.2 67389 10
  304.2 231652 34
  333.2 80656 12
  343.25 112141 16
  362.2 381038 56
  363.2 95562 14
  391.25 144144 21
  435.25 69046 10
  436.25 468648 69
  437.25 155634 23
  438.2 78098 11
  446.3 215080 32
  447.2 87102 12
  464.35 132996 19
  465.25 923593 137
  466.2 285052 42
  467.2 147830 22
  597.35 290543 43
  598.3 132652 19
  599.3 73643 10
//

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