MassBank Record: MSBNK-MSSJ-MSJ00704
ACCESSION: MSBNK-MSSJ-MSJ00704
RECORD_TITLE: Citric acid-[1,5-13C2]; GC-EI-Q; MS; POSITIVE; 4 TBDMS-derivative
DATE: 2021.09.06
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 1,5.
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-[1,5-13C2]
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$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i3+1,4+1
CH$LINK: CHEMSPIDER
8488970
CH$LINK: INCHIKEY
KRKNYBCHXYNGOX-CQDYUVAPSA-N
CH$LINK: PUBCHEM
CID:10313505
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$SPLASH: splash10-0229-9412740000-406c377b3c00251d515f
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
301.1 C11(13C2)H23O4Si2+ [M+4TBDMS-C(O)OTBDMS-OTBDMS-TB-H-H]+ 301.11965 65.3
359.15 C15(13C2)H33O4Si2+ [M+4TBDMS-C(O)OTBDMS-OTBDMS-H]+ 359.19790 133
433.15 C17(13C2)H39O5Si3+ [M+4TBDMS-C(O)OTBDMS-TB-H]+ 433.21669 154
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
57 87460 21
57.95 40941 9
58.95 162738 39
68 65978 16
73.05 4084110 999
74.05 360165 88
75.05 378922 92
99.05 61755 15
115.1 295290 72
117.05 56084 13
133.05 168480 41
147.1 1228932 300
148.1 196839 48
149.1 269529 65
189.1 149258 36
191.05 43635 10
207 89153 21
221.05 103918 25
255.05 269618 65
256.05 46906 11
259.1 80575 19
260.1 61919 15
301.1 121678 29
329.1 65767 16
359.15 583459 142
360.15 160178 39
361.15 69298 16
383.1 45553 11
387.15 106571 26
388.2 91482 22
418.2 55975 13
432.25 92831 22
433.15 787083 192
434.2 271887 66
435.15 133822 32
460.25 142446 34
461.15 1844853 451
462.2 644268 157
463.15 311354 76
464.15 77685 18
491.25 108939 26
492.25 42869 10
503.2 116489 28
504.2 44934 10
592.35 114770 28
593.25 1178114 288
594.3 558034 136
595.25 301630 73
596.25 94435 23
//