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MassBank Record: MSBNK-MSSJ-MSJ00720

Citric acid-[1,2,3,4,5,6-13C6]; GC-EI-QQ; MS2; POSITIVE; CID; 4 TMS-derivative; [M-15]+

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

ACCESSION: MSBNK-MSSJ-MSJ00720
RECORD_TITLE: Citric acid-[1,2,3,4,5,6-13C6]; GC-EI-QQ; MS2; POSITIVE; CID; 4 TMS-derivative; [M-15]+
DATE: 2021.09.08
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: Annotation of fragment ions (PK$ANNOTATION) is based on Table 1 and Supplemental material pages 13 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: 192.02701
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$INSTRUMENT: GCMS-TQ8040 (Shimadzu, Kyoto, Japan)
AC$INSTRUMENT_TYPE: GC-EI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar (200 kPa)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$FOCUSED_ION: PRECURSOR_M/Z 471.181220

PK$SPLASH: splash10-0gvk-2795000000-aac808a1284d8404f97e
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  278.1 C6(13C5)H21O4Si2+ 278.11407 50.6
  352.05 C8(13C5)H27O5Si3+ 352.13286 235
  471.05 C11(13C6)H37O7Si4+ 471.18122 278
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  71.15 16054 70
  73.1 84145 370
  75 4155 18
  86.85 3792 16
  91 7231 31
  100.05 2424 10
  116.1 7563 33
  145.05 11324 49
  147.1 226760 999
  148.15 3369 14
  149.05 42577 187
  166.95 5023 22
  172.85 11246 49
  187.25 6428 28
  188.15 27902 122
  190.5 3304 14
  190.7 3031 13
  206.3 3078 13
  216 9204 40
  217 134347 591
  219.15 14907 65
  221.05 9059 39
  232.95 11297 49
  248.85 7719 33
  262.05 135691 597
  266.2 2662 11
  278.1 39518 174
  290.25 2373 10
  291.25 33288 146
  307.15 15439 68
  308.25 3484 15
  323.1 34532 152
  336.25 10882 47
  337 7699 33
  338.15 4961 21
  350.5 2542 11
  352.05 179120 789
  380.95 8089 35
  471.05 2297 10
//

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