MassBank Record: AC000654



 Patulin; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000654
RECORD_TITLE: Patulin; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 81.0326 MS$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$SPLASH: splash10-001i-9300000000-f140e65e227d98c61699 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 52.5019 1374.25732421875 51 59.4349 1333.050537109375 49 65.0376 2645.97216796875 99 67.0171 1854.98095703125 69 68.9963 2423.105712890625 90 69.0326 8784.8662109375 332 79.0172 1787.42529296875 66 81.0326 26340.845703125 999 83.0118 7150.4912109375 270 83.0482 6062.84228515625 229 83.2088 1748.7373046875 65 95.0484 1550.93359375 57 97.0275 8203.19140625 310 107.0484 1857.087890625 69 109.0273 10441.2431640625 395 111.0066 1593.81298828125 59 125.0225 9132.326171875 345 125.0589 2209.922119140625 82 131.833 1471.937255859375 54 141.0171 2164.78466796875 81 151.0015 2542.66064453125 95 //

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