ACCESSION: MSBNK-MSSJ-MSJ00709
RECORD_TITLE: Succinic acid; GC-EI-Q; MS; POSITIVE; 2 TBDMS-derivative
DATE: 2021.09.20
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: 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$NAME: Succinic acid
CH$COMPOUND_CLASS: Natural Product
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)
CH$LINK: CAS 110-15-6
CH$LINK: CHEMSPIDER 1078
CH$LINK: INCHIKEY KDYFGRWQOYBRFD-UHFFFAOYSA-N
CH$LINK: KEGG C00042
CH$LINK: PUBCHEM CID:3344

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$SPLASH: splash10-00ds-9730000000-eac35f7e71e413d9ebb6
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  55 68747 62
  56.05 18376 16
  57.05 20717 18
  58.05 34618 31
  59.05 67834 61
  61 14356 13
  72.1 27840 25
  73.05 1095297 999
  74.05 98081 89
  75.05 263756 240
  76.05 17456 15
  85.05 12209 11
  86.05 17046 15
  99.05 22499 20
  101 11805 10
  115.1 72329 65
  116.1 108009 98
  117.05 28522 25
  129.1 53140 48
  130.1 11450 10
  131.1 14844 13
  133.05 76565 69
  134.1 11172 10
  147.1 716748 653
  148.1 114538 104
  149.1 73169 66
  175.05 14422 13
  189.1 121841 111
  190.1 28422 25
  191.1 11651 10
  199.05 18663 16
  215.05 21418 19
  289.1 442956 403
  290.1 108075 98
  291.1 46128 42
  331.15 20705 18
//