MassBank Record: RP011402



 Chorismic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 11542
AC$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 //