MassBank Record: AC000653



 Patulin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000653
RECORD_TITLE: Patulin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H]-
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Patulin CH$NAME: Clavacin CH$NAME: Expansin CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C7H6O4 CH$EXACT_MASS: 154.0266 CH$SMILES: C1C=C2C(=CC(=O)O2)C(O1)O CH$IUPAC: InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 CH$LINK: INCHIKEY ZRWPUFFVAOMMNM-UHFFFAOYSA-N CH$LINK: CAS 149-29-1 CH$LINK: PUBCHEM CID:4696 CH$LINK: CHEMSPIDER 4534 CH$LINK: KNAPSACK C00024000 CH$LINK: COMPTOX DTXSID2021101
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.24 AC$CHROMATOGRAPHY: NAPS_RTI 443 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 81.0327 MS$FOCUSED_ION: PRECURSOR_M/Z 153.0199 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0560-8900000000-6c6c4453970c66d221e5 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 69.0326 6836.39990234375 120 81.0327 20189.828125 357 83.0119 3087.40283203125 53 83.0482 7868.40185546875 138 97.0275 8041.81884765625 141 107.048 1879.5457763671875 32 109.0275 19126.45703125 338 111.0431 2563.26318359375 44 116.616 2043.0157470703125 35 125.0222 17759.365234375 313 125.0585 2806.357666015625 48 133.3168 2239.578857421875 38 135.0434 2384.931396484375 41 //

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