MassBank Record: AC000669



 Penicillic Acid; 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: AC000669
RECORD_TITLE: Penicillic Acid; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.61 AC$CHROMATOGRAPHY: NAPS_RTI 649 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 125.0604 MS$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$SPLASH: splash10-004i-1900000000-b5391c66a9a47a2a60a2 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 97.0657 C6H9O1+ 9.29 110.0371 C6H6O2+ 7.91 111.0448 C6H7O2+ 6.7 112.0526 C6H8O2+ 6.41 125.0604 C7H9O2+ 5.53 153.0554 C8H9O3+ 5.11 171.0662 C8H11O4+ 5.96 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 65.0396 7642.95068359375 33 67.0552 11182.177734375 49 69.0346 9227.0263671875 40 83.0501 10170.3486328125 44 97.0648 23555.494140625 104 110.0362 11792.8837890625 51 111.0441 42567.3359375 190 112.0519 30535.552734375 136 125.0597 222777.765625 999 129.9529 8115.50537109375 35 146.9621 9068.224609375 39 147.9638 16626.984375 73 153.0546 13559.70703125 59 171.0652 33906.03125 151 //

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