MassBank Record: MSBNK-MSSJ-MSJ00685
ACCESSION: MSBNK-MSSJ-MSJ00685
RECORD_TITLE: Citric acid-[6-13]; GC-EI-Q; MS; POSITIVE; 4TMS-derivative
DATE: 2021.09.15
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 6.
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-[6-13C]
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$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i5+1
CH$LINK: INCHIKEY
KRKNYBCHXYNGOX-HOSYLAQJSA-N
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$SPLASH: splash10-00di-9774000000-20fa056e022ee49f6b42
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
273 C11H21O4Si2+ [M+4TMS-C(O)OTMS-OTMS-H]+ 273.09729 356
347 C13H27O5Si3+ [M+4TMS-C(O)OTMS-CH3-H]+ 347.11608 334
363 C14H31O5Si3+ [M+4TMS-C(O)OTMS]+ 363.14738 406
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
55 98535 11
58 136649 16
59 225151 26
61 94969 11
67 570660 67
69 186215 22
72.15 750587 89
73.05 8387002 999
74.05 1327135 158
75 1782833 212
76 110204 13
98.95 160766 19
102.95 117571 13
110.95 89424 10
115 258415 30
116 153961 18
116.95 209232 24
129.05 496388 59
131 447641 53
132.05 92147 10
132.95 827306 98
134 119889 14
134.95 100479 11
141 110268 13
143 211481 25
146.05 96008 11
147 5658270 673
148.05 929724 110
149 920980 109
150 112786 13
182.95 432444 51
185.95 104593 12
190.9 100322 11
206.9 142114 16
211.95 602245 71
212.95 105713 12
213.95 120972 14
214.95 144090 17
216.9 231207 27
217.95 141150 16
220.95 443159 52
221.95 104214 12
229 129754 15
230.95 283156 33
256.95 464028 55
257.95 136132 16
272.05 122722 14
273 5680463 676
273.95 1349041 160
274.95 602571 71
275.95 101781 12
286 146401 17
298.95 89081 10
302 108943 12
303 138758 16
305.05 441884 52
306 209967 24
307 90103 10
319 136580 16
333.95 95558 11
347 1406406 167
348 465068 55
349 232209 27
349.95 83932 9
363 1475044 175
364 463876 55
365 238590 28
376 1286258 153
377 394082 46
377.95 234581 27
466 770207 91
467 312468 37
468 172534 20
//