MassBank Record: MSBNK-MSSJ-MSJ00684
ACCESSION: MSBNK-MSSJ-MSJ00684
RECORD_TITLE: Citric acid-[5-13C]; GC-EI-Q; MS; POSITIVE; 4TMS-derivative
DATE: 2021.08.26
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 5. Carbon atom 5 is equivalent to Carbon atom 1 in citric acid.
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-[5-13C]
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$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i3+1
CH$LINK: CHEMSPIDER
8165754
CH$LINK: INCHIKEY
KRKNYBCHXYNGOX-LBPDFUHNSA-N
CH$LINK: PUBCHEM
CID:9990172
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 C17H40O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 481.18847
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
PK$SPLASH: splash10-00di-9774000000-62dabf2c21a0a2bcd366
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
274 C10(13C)H21O4Si2+ [M+4TMS-C(O)OTMS-OTMS-H]+ 274.1006 367
348 C12(13C)H27O5Si3+ [M+4TMS-C(O)OTMS-CH3-H]+ 348.1194 343
364.05 C13(13C)H31O5Si3+ [M+4TMS-C(O)OTMS]+ 364.1507 277
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
55 95542 11
58 134431 15
59 219937 26
61 90687 10
67 302284 35
68 305449 36
69 117127 13
70 132082 15
72.15 733288 87
73.05 8393872 999
74.05 1247138 148
75 1708522 203
76 107721 12
98.95 120852 14
103 109556 13
115 248927 29
116 112644 13
116.95 272319 32
129 472569 56
131 449546 53
132.05 94167 11
132.95 858370 102
134 119999 14
135 99289 11
143 134438 15
144.05 125411 14
146.05 102527 12
147 5234146 622
148.05 905669 107
149 883748 105
150 115841 13
183.95 434001 51
184.95 114122 13
185.95 97492 11
189.95 84741 10
190.9 102441 12
204.95 89364 10
206.9 149055 17
211.95 623084 74
212.95 104298 12
213.9 120777 14
214.95 105069 12
215.95 100637 11
216.95 243791 28
217.95 152394 18
220.95 466011 55
222 114729 13
229 84868 10
230.05 94091 11
231 179553 21
231.95 178587 21
258 476129 56
259 128406 15
259.95 92102 10
273.05 240474 28
274 5456972 649
275 1245338 148
276 559222 66
276.95 87093 10
286 154519 18
302 98946 11
303.05 87276 10
304.05 96841 11
305.05 268882 31
306.05 318421 37
307 117670 13
320 87590 10
347.05 87585 10
348 1363620 162
349 425482 50
350 230585 27
364.05 1428474 170
365 436828 51
366.05 214148 25
375.05 88313 10
376 1268284 150
377 409193 48
378 216190 25
466 782583 93
467 305838 36
468 181508 21
//