ACCESSION: MSBNK-MSSJ-MSJ00692
RECORD_TITLE: Fumaric acid; GC-EI-Q; MS; POSITIVE; 2 TMS-derivative
DATE: 2021.09.01
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(e) and Table 1, and Supplemental material page 6 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$SMILES: O=C(O)/C=C/C(=O)O
CH$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$LINK: KEGG C00122
CH$LINK: PUBCHEM CID:444972

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$FOCUSED_ION: DERIVATIVE_FORM C10H20O4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 260.09001
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS

PK$SPLASH: splash10-006t-9440000000-9c455dde95cd6bb29f99
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  115.05 C4H7O2Si+ [M+2TMS-C=CC(O)OTMS]+ 115.02098 252
  143.1 C6H11O2Si+ [M+2TMS-C(O)OTMS]+ 143.05228 334
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  51 15828 10
  53.05 121330 81
  54.05 58337 38
  55.05 51984 34
  57.05 25478 16
  58.05 110547 73
  59.05 101059 67
  60 26041 17
  61 95060 63
  66.05 29306 19
  66.95 15940 10
  68.05 34725 23
  69.05 53886 35
  70.05 16298 10
  71.05 18264 12
  72.15 52780 35
  73.05 1495106 999
  74.05 157110 104
  75.05 736718 492
  76.05 54878 36
  77 29089 19
  82 26428 17
  83 211169 141
  84 97852 65
  85 39110 26
  98.05 25858 17
  99.05 21660 14
  113 29182 19
  115.05 123986 82
  115.95 18621 12
  117 28298 18
  126.05 23368 15
  127 46134 30
  128.05 23599 15
  131.05 25419 16
  133.05 150150 100
  134 23090 15
  135.05 16790 11
  143.1 308039 205
  144.1 37273 24
  145.1 16394 10
  147.1 768145 513
  148.1 118062 78
  149.1 105020 70
  155 67054 44
  157.05 42957 28
  171 16114 10
  217 33230 22
  244.05 18722 12
  245 1259282 841
  246.05 260815 174
  247.05 119199 79
  248.05 17550 11
//