MassBank Record: MSBNK-MSSJ-MSJ00686
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
//