ACCESSION: MSBNK-AAFC-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
//