ACCESSION: MSBNK-MSSJ-MSJ00690
RECORD_TITLE: Succinic acid; GC-EI-Q; MS; POSITIVE; 2TMS-derivative
DATE: 2021.09.15
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 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$NAME: Succinic acid
CH$COMPOUND_CLASS: Natural Product
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)
CH$LINK: CAS 110-15-6
CH$LINK: CHEBI 15741
CH$LINK: CHEMSPIDER 1078
CH$LINK: INCHIKEY KDYFGRWQOYBRFD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1110

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$SPLASH: splash10-006t-9700000000-9aafb1c281cd61f526d4
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  55.05 461400 147
  56.05 299933 95
  57.05 84518 26
  58.05 112083 35
  59.05 123982 39
  60 37609 11
  61 131305 41
  72.15 125949 40
  73.05 2451428 781
  74.05 248749 79
  75 1070522 341
  76.05 78150 24
  77 48118 15
  86.05 39950 12
  115 32566 10
  116.05 70105 22
  117 48042 15
  129.05 223745 71
  130.05 36926 11
  131.05 60709 19
  133.05 109225 34
  147.1 3132758 999
  148.1 489836 156
  149.1 271052 86
  172 99583 31
  173 64206 20
  247.05 303099 96
  248.05 59776 19
//