MassBank Record: MSBNK-MSSJ-MSJ00705
ACCESSION: MSBNK-MSSJ-MSJ00705
RECORD_TITLE: Citric acid-[1,2,3,4,5,6-13C6]; GC-EI-Q; MS; POSITIVE; 4 TBDMS-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 1,2,3,4,5,6.
COMMENT: DERIVATIVE_TYPE 4TBDMS; DERIVATIVE_FORMULA C30H64O7Si4; DERIVATIVE_MASS 649.37627 (13C-labeled)
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Table 1 and Supplemental material page 8 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.
CH$NAME: Citric acid-[1,2,3,4,5,6-13C6]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02700
CH$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: 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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS+DG (Agilent Technologies, Santa Clara, CA, USA)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 70 C (Duration 2 min)-280 C (rate:10 C/min; Duration 3 min)
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_FORM C30H64O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 648.372913
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TBDMS
PK$SPLASH: splash10-00di-9411200000-8f0d0febb7784b75d2ff
PK$ANNOTATION: m/z formula exact_mass error(ppm)
304.2 C13H23O4Si2+ 304.12972 231
362.2 C17H33O4Si2+ 362.20797 22.0
436.25 C19H39O5Si3+ 436.22676 53.3
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
57.1 131377 19
58.05 79585 11
59.05 267977 39
71.05 106832 15
72.15 192851 28
73.05 6691900 999
74.1 671063 100
75.05 562053 83
85.05 81451 12
99.05 90110 13
100.1 69216 10
115.1 515716 77
116.1 89283 13
132.1 73815 10
133.05 288529 43
144.1 86583 12
146.15 84272 12
147.1 2059814 307
148.1 357782 53
149.1 526262 78
150.1 70453 10
189.15 293335 43
190.15 83418 12
191.1 70562 10
199.25 102375 15
200.15 802820 119
201.2 154446 23
207.1 141912 21
219.1 82181 12
221.15 170619 25
230.15 71880 10
259.15 372926 55
262.15 93704 13
263.2 67389 10
304.2 231652 34
333.2 80656 12
343.25 112141 16
362.2 381038 56
363.2 95562 14
391.25 144144 21
435.25 69046 10
436.25 468648 69
437.25 155634 23
438.2 78098 11
446.3 215080 32
447.2 87102 12
464.35 132996 19
465.25 923593 137
466.2 285052 42
467.2 147830 22
597.35 290543 43
598.3 132652 19
599.3 73643 10
//