MassBank Record: AC000651



 Patulin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000651
RECORD_TITLE: Patulin; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 109.0276 MS$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$SPLASH: splash10-0560-5900000000-a8d241312fc6a564c5f1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 81.0324 21331.29296875 235 83.0482 7674.46533203125 83 97.0273 6850.5 74 109.0276 24582.453125 271 111.0431 3755.854736328125 40 125.0223 16149.0546875 177 125.0586 6796.3349609375 74 151.0021 2895.899169921875 31 //

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