ACCESSION: MSBNK-AAFC-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
//