MassBank Record: MSBNK-AAFC-AC000668
ACCESSION: MSBNK-AAFC-AC000668
RECORD_TITLE: Penicillic Acid; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$SPLASH: splash10-00b9-0900000000-53bde9564c6a94fcb938
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
111.0449 C6H7O2+ 7.6
112.0526 C6H8O2+ 6.41
125.0605 C7H9O2+ 6.33
153.0551 C8H9O3+ 3.15
171.0659 C8H11O4+ 4.21
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
97.0658 16950.6328125 62
111.0441 50689.4375 188
112.0519 31012.74609375 114
125.0597 267637.5 999
146.9626 13799.5791015625 50
153.0546 20659.509765625 76
171.0652 139987.25 522
//