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MassBank Record: MSBNK-MSSJ-MSJ00730

Fumaric acid; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 2 TMS-derivative; [M-15]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00730
RECORD_TITLE: Fumaric acid; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 2 TMS-derivative; [M-15]+
DATE: 2021.10.13
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 pages 18 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$NAME: Fumaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H4O4
CH$EXACT_MASS: 116.01096
CH$SMILES: C(=C/C(=O)O)\C(=O)O
CH$IUPAC: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
CH$LINK: CAS 110-17-8
CH$LINK: CHEBI 18012
CH$LINK: CHEMSPIDER 10197150
CH$LINK: INCHIKEY VZCYOOQTPOCHFL-OWOJBTEDSA-N
CH$LINK: PUBCHEM CID:444972

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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$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$FOCUSED_ION: DERIVATIVE_FORM C10H20O4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 260.09001
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$FOCUSED_ION: PRECURSOR_M/Z 245.06599

PK$SPLASH: splash10-0002-4960000000-50d92185818b6675c535
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  143.15 C6H11O2Si+ 143.05228 683
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  73.05 448595 645
  75.05 49177 70
  127.1 27658 39
  133.1 54939 79
  143.15 13350 19
  147.1 694691 999
  149.05 39852 57
  155.05 49496 71
  157.1 22092 31
  171.1 56030 80
  201.1 15187 21
  217.1 75519 108
  245.05 556001 799
//

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