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
//