ACCESSION: MSBNK-MSSJ-MSJ00761
RECORD_TITLE: Succinic acid; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 2 TBDMS-derivative; [M-57]+
DATE: 2021.10.07
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 Supplemental material page 25 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; succinic acid
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: CHEBI 15741
CH$LINK: CHEMSPIDER 1078
CH$LINK: INCHIKEY KDYFGRWQOYBRFD-UHFFFAOYSA-N
CH$LINK: KEGG C00042
CH$LINK: PUBCHEM CID:1110

AC$INSTRUMENT: GCMS-TQ8040 (Shimadzu, Kyoto, Japan)
AC$INSTRUMENT_TYPE: GC-EI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar (200 kPa)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$FOCUSED_ION: DERIVATIVE_TYPE 2 TBDMS
MS$FOCUSED_ION: PRECURSOR_M/Z 289.12859

PK$SPLASH: splash10-006t-4900000000-43b680525add7cd03c65
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  73.1 2301955 531
  115.1 450431 104
  147.1 4324336 999
  189.15 345606 79
  289.1 242070 55
//