MassBank Record: AC000670



 Penicillic Acid; 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: AC000670
RECORD_TITLE: Penicillic Acid; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.61 AC$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$SPLASH: splash10-01t9-5900000000-421b65ccf8378ec6272e PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 110.0368 C6H6O2+ 5.18 111.0449 C6H7O2+ 7.6 112.0528 C6H8O2+ 8.19 121.0288 C7H5O2+ 3.27 125.0605 C7H9O2+ 6.33 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 55.9357 3748.819580078125 38 65.0396 14993.044921875 157 67.0553 14937.1318359375 157 69.0346 4781.21435546875 49 82.0422 11586.1435546875 121 83.05 8764.111328125 91 93.0346 14089.4912109375 148 94.0424 13234.3115234375 139 97.0658 18873.7421875 198 110.0362 17034.01953125 179 111.0441 26186.22265625 276 112.0519 15198.1123046875 159 121.0284 8888.84765625 93 125.0597 94470.6640625 999 146.9622 3915.299072265625 40 147.9643 5066.251953125 52 //

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