MassBank Record: RP011403



 Chorismic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 11542
AC$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 //