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MassBank Record: MSBNK-MSSJ-MSJ00686

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

Mass Spectrum
Chemical Structure
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ACCESSION: MSBNK-MSSJ-MSJ00686
RECORD_TITLE: Citric acid-[1,2,3,4,5,6-13C6]; GC-EI-Q; MS; POSITIVE; 4TMS-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: The sample analyzed is labeled with 13C at the carbon atom x.
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$NAME: Citric acid-[1,2,3,4,5,6-13C6]
CH$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)/i1+1,2+1,3+1,4+1,5+1,6+1
CH$LINK: CAS 287389-42-8
CH$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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$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 486.20524
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS

PK$SPLASH: splash10-00fs-5932000000-89dfe9ca89da03b215f1
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  278 C6(13C5)H21O4Si2+ [M+4TMS-C(O)OTMS-OTMS-H]+ 278.11407 410
  352 C8(13C5)H27O5Si3+ [M+4TMS-C(O)OTMS-CH3-H]+ 352.13286 377
  368 C9(13C5)H31O5Si3+ [M+4TMS-C(O)OTMS]+ 368.16416 446
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  58.05 202478 24
  59.05 541489 64
  70.05 87294 10
  71.05 376241 44
  72.15 694284 82
  73.05 8393026 999
  74.05 1333827 158
  75 1319804 157
  87 533206 63
  100 153170 18
  101 414356 49
  102 242513 28
  103 399300 47
  104 102351 12
  115 168222 19
  116 236756 28
  117 419090 49
  118 232647 27
  119 121166 14
  130.05 403333 48
  131 717049 85
  132.05 544566 64
  133 715018 85
  134 120838 14
  144.1 113175 13
  145.15 505102 60
  146.1 5372276 639
  147.05 4176458 497
  148.05 829475 98
  149 591994 70
  159 90713 10
  161 142895 16
  173 176450 20
  174.05 252376 30
  175 2080134 247
  176 396962 47
  177 225167 26
  187.95 250696 29
  189 101298 12
  190 226156 26
  191 186537 22
  191.95 98276 11
  203 379975 45
  204 123506 14
  205 136850 16
  205.95 193005 22
  206.95 129907 15
  216.95 389128 46
  218 360866 42
  219 275818 32
  220 549503 65
  220.95 400090 47
  222 120369 14
  233 105538 12
  234 146028 17
  235 113129 13
  249 216681 25
  262 305970 36
  263 290430 34
  264 247287 29
  277.05 318868 37
  278 3271988 389
  279 609300 72
  280 295572 35
  291 107031 12
  307.05 211134 25
  308.05 317110 37
  309 103679 12
  323 157958 18
  335.1 85593 10
  351.05 95627 11
  352 824284 98
  353 229329 27
  354 123796 14
  367.05 93754 11
  368 823772 98
  369 220609 26
  370 120308 14
  380.05 110207 13
  381 783330 93
  382 206146 24
  383 117919 13
  425.1 322748 38
  426.1 138223 16
  471 479060 57
  472 165222 19
  473 91518 10
//

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