ACCESSION: MSBNK-MSSJ-MSJ00691
RECORD_TITLE: Succinic acid-[1,2,3,4-13C4]; GC-EI-Q; MS; POSITIVE; 2TMS-derivative
DATE: 2021.09.18
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.
COMMENT: DERIVATIVE_TYPE 2TMS; DERIVATIVE_FORMULA C10H22O4Si2; DERIVATIVE_MASS 263.10902 (13C-labeled)
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Fig.2(d) and Table 1, and Supplemental material page 5 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$NAME: Succinic acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C₄H₆O₄
CH$EXACT_MASS: 118.02661
CH$SMILES: OC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1+1,2+1,3+1,4+1
CH$LINK: CAS 201595-67-7
CH$LINK: CHEMSPIDER 17341241
CH$LINK: INCHIKEY KDYFGRWQOYBRFD-JCDJMFQYSA-N
CH$LINK: PUBCHEM CID:16213533

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$FOCUSED_ION: DERIVATIVE_FORM C10H22O4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 262.10566
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS

PK$SPLASH: splash10-006t-9600000000-078cb28e86e5622e4467
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  118.05 C2(13C2)H8O2Si+ [M+2TMS-CC(O)OTMS-CH3]+ 118.03552 122
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  52.05 4914 12
  55.05 11407 29
  56.1 9303 24
  57.1 12991 33
  58.1 56854 147
  59.05 64007 165
  60.05 19145 49
  61.05 18665 48
  66.05 5395 13
  71.05 4515 11
  72.15 20850 53
  73.05 377515 977
  74.05 40974 106
  75.05 190610 493
  76.05 13465 34
  77.05 9361 24
  79.05 4253 10
  87.05 4797 12
  88.05 8856 22
  89.05 6460 16
  93 4834 12
  103 5972 15
  115 5399 13
  116.1 4078 10
  117.05 5488 14
  118.05 11619 30
  119.05 5219 13
  131.1 10150 26
  132.05 21524 55
  133.05 25391 65
  134 4303 11
  135 4702 12
  146.15 6015 15
  147.1 385991 999
  148.1 64095 165
  149.1 29489 76
  150.1 3932 10
  176.05 9700 25
  177.05 5645 14
  211 4020 10
  240.05 5331 13
  247.05 4790 12
  251.1 27609 71
  252.1 4742 12
  299.05 42980 111
  300.05 9606 24
  301.05 5281 13
  314.1 6895 17
//