MassBank Record: MSBNK-MSSJ-MSJ00702
ACCESSION: MSBNK-MSSJ-MSJ00702
RECORD_TITLE: Citric acid-[5-13C]; GC-EI-Q; MS; POSITIVE; 4TBDMS-derivative
DATE: 2021.10.04
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.
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-[5-13C]
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$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i3+1
CH$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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$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$SPLASH: splash10-00di-9301420000-918d450a823f2a342494
PK$ANNOTATION: m/z formula exact_mass error(ppm)
300.05 C12(13C)H23O4Si2+ 300.11630 221
358.15 C16(13C)H33O4Si2+ 358.19455 124
432.1 C18(13C)H39O5Si3+ 432.21334 262
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
57.05 274557 36
58 97558 13
59 336028 44
72.05 85754 11
73.05 7474334 999
74.05 692063 92
75 707874 94
99.05 112749 15
115.1 450388 60
116.05 81630 10
117.05 97473 12
133.05 282941 37
147.1 1889396 252
148.1 303234 40
149.05 438299 58
189.05 154880 20
206.95 140299 18
221 142874 19
254.05 172181 22
259.05 141700 18
260.05 76279 10
300.05 116226 15
358.15 672323 89
359.15 194626 25
360.1 78764 10
386.1 102890 13
431.15 83598 11
432.1 798535 106
433.15 301764 40
434.1 142001 18
459.15 140470 18
460.1 2046361 273
461.1 744626 99
462.1 367663 49
463.1 92183 12
490.2 142025 18
502.15 131862 17
591.25 133440 17
592.25 1547242 206
593.25 773430 103
594.25 400843 53
595.25 126345 16
//