MassBank Record: MSBNK-MSSJ-MSJ00683
ACCESSION: MSBNK-MSSJ-MSJ00683
RECORD_TITLE: Citric acid-[1-13C]; GC-EI-Q; MS; POSITIVE; 4TMS-derivative
DATE: 2021.09.17
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.
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-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02701
CH$SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)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 C18H40O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 480.18511
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
PK$SPLASH: splash10-00di-9654000000-637efaf5b9ff61bec891
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
274.05 C10(13C)H21O4Si2+ [M+4TMS-C(O)OTMS-OTMS-H]+ 274.10065 185
348.05 C12(13C)H27O5Si3+ [M+4TMS-C(O)OTMS-CH3-H]+ 348.11944 200
364.05 C13(13C)H31O5Si3+ [M+4TMS-C(O)OTMS]+ 364.15074 277
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
55.05 89292 10
58.05 116283 13
59.05 204731 24
61 86967 10
67 306094 36
68 312598 37
69 115993 13
70 126062 15
72.15 565316 68
73.05 8289567 999
74.05 1157205 139
75 1589791 191
76 103177 12
99 98006 11
102.05 95727 11
103 109679 13
115 220422 26
116.05 96073 11
117 226114 27
129.05 422308 50
131 370281 44
133 693850 83
134 102015 12
143 118662 14
144.05 106849 12
146.15 102097 12
147.05 4855536 585
148.05 785598 94
149.05 792920 95
150.05 101412 12
183.95 339708 40
185 90570 10
206.95 111305 13
211.95 487625 58
213 83614 10
213.95 98620 11
217 187566 22
218 119436 14
221 359666 43
231 152466 18
232 145631 17
258 383796 46
259 102617 12
273.05 124888 15
274.05 4615628 556
275 992767 119
276.05 488700 58
286 119487 14
302.05 87677 10
305.05 223041 26
306.1 323487 38
307.05 112488 13
348.05 1148987 138
349.05 361549 43
350.05 200234 24
364.05 1253836 151
365.05 389136 46
366.05 201771 24
376.05 1042362 125
377.05 332403 40
378 191154 23
466.05 651977 78
467.05 259748 31
468.05 146960 17
//