ACCESSION: MSBNK-MSSJ-MSJ00710
RECORD_TITLE: Succinic acid-[1,2,3,4-13C4]; GC-EI-Q; MS; POSITIVE; 2 TBDMS-derivative
DATE: 2021.10.05
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: Annotation of fragment ions (PK$ANNOTATION) is based on Table 1, and Supplemental material page 10 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$SMILES: O=C(O)CCC(=O)O
CH$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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$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$FOCUSED_ION: DERIVATIVE_FORM C16H34O4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 346.19956
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TBDMS

PK$SPLASH: splash10-006t-7920000000-98425e2186606adff000
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  55.15 6419 10
  56.1 13001 20
  57.1 37063 58
  58.05 42309 66
  59.05 61123 96
  60.1 12431 19
  61.05 8873 13
  71.15 10816 16
  72.15 34024 53
  73.05 581081 914
  74.05 69256 108
  75.05 211566 332
  76 17108 26
  77.1 9926 15
  85.15 14745 23
  87.05 14452 22
  88.05 20177 31
  89.1 20286 31
  90.1 8828 13
  99.05 17463 27
  100.1 9727 15
  101.05 20215 31
  102.1 11972 18
  103.05 11618 18
  110.55 20977 32
  115.1 27506 43
  117.1 22809 35
  118.1 33684 52
  119.15 12905 20
  131.05 13126 20
  132.05 40481 63
  133.05 65235 102
  134.05 14006 22
  145.05 16338 25
  146.15 74852 117
  147.1 635090 999
  148.1 105807 166
  149.1 83575 131
  150.05 11135 17
  158.05 7637 11
  161.2 7193 11
  176.15 8443 13
  179.05 7188 11
  186.2 6428 10
  188.1 7465 11
  189.15 74823 117
  190.1 19030 29
  191.15 8675 13
  203.2 8625 13
  220.25 10851 17
  261.25 6950 10
  262.15 49921 78
  263.25 8928 14
  277.2 7710 12
  278.25 77836 122
  279.15 20063 31
  287.2 13295 20
  292.25 7608 11
  293.15 103130 162
  294.25 22115 34
  295.2 10716 16
//