ACCESSION: MSBNK-BGC_Munich-RP011403
RECORD_TITLE: Chorismic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 114

CH$NAME: Chorismic acid
CH$NAME: (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₀O₆
CH$EXACT_MASS: 226.0477
CH$SMILES: O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
CH$LINK: CAS 617-12-9
CH$LINK: CHEBI 17333
CH$LINK: KEGG C00251
CH$LINK: PUBCHEM CID:12039
CH$LINK: INCHIKEY WTFXTQVDAKGDEY-HTQZYQBOSA-N
CH$LINK: CHEMSPIDER 11542
CH$LINK: COMPTOX DTXSID50210697

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.428 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 191.0334
MS$FOCUSED_ION: PRECURSOR_M/Z 227.055
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-000f-9100000000-ce6e11131e810ac225a4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.034 48 145
  75.0229 166 502
  83.049 100 302
  87.0449 80 242
  89.0133 56 169
  89.0379 330 999
  91.0543 230 696
  93.0333 156 472
  95.0497 98 296
  105.0451 52 157
  135.0438 36 108
  191.031 112 339
//