MassBank Record: AC000667



 Penicillic Acid; 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: AC000667
RECORD_TITLE: Penicillic Acid; 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 isolated standard

CH$NAME: Penicillic Acid CH$NAME: (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C8H10O4 CH$EXACT_MASS: 170.0579 CH$SMILES: CC(=C)C(=O)/C(=C/C(=O)O)/OC CH$IUPAC: InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4- CH$LINK: INCHIKEY VOUGEZYPVGAPBB-XQRVVYSFSA-N CH$LINK: CAS 90-65-3 CH$LINK: PUBCHEM CID:1268111 CH$LINK: CHEMSPIDER 1064791 CH$LINK: KNAPSACK C00024006
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 2.61 AC$CHROMATOGRAPHY: NAPS_RTI 649 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 125.0605 MS$FOCUSED_ION: PRECURSOR_M/Z 171.0646 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$SPLASH: splash10-00b9-0900000000-13ec14b8858b7f500c6d PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 97.0657 C6H9O1+ 9.29 111.0447 C6H7O2+ 5.8 112.0526 C6H8O2+ 6.41 125.0605 C7H9O2+ 6.33 153.0552 C8H9O3+ 3.8 171.066 C8H11O4+ 4.79 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 97.0648 16288.8447265625 66 111.0441 42014.09375 174 112.0519 24112.19140625 99 125.0597 240001.453125 999 146.9621 15747.0517578125 64 147.9631 15787.6240234375 64 153.0546 18594.326171875 76 171.0652 130232.8203125 541 //

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