ACCESSION: MSBNK-BGC_Munich-RP011402
RECORD_TITLE: Chorismic acid; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-0006-0900000000-25ea5b39f3b5562db75f
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  58.0648 56 12
  65.0381 76 17
  81.0338 40 9
  83.0491 136 30
  91.0541 164 37
  93.0338 40 9
  95.0494 44 9
  107.0493 46 10
  129.0284 46 10
  135.0446 136 30
  139.0246 118 26
  149.0348 184 41
  151.0398 44 9
  157.0522 40 9
  163.0385 158 35
  164.0417 56 12
  165.0514 142 32
  165.992 56 12
  173.023 392 88
  178.0257 94 21
  191.0339 4426 999
  192.0013 48 10
  192.0379 344 77
  209.0399 62 13
//