ACCESSION: MSBNK-AAFC-AC000231
RECORD_TITLE: Stipitatic acid; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud,Jacob P. Walsh, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Stipitatic acid
CH$NAME: Stipitatate
CH$NAME: 5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₈H₆O₅
CH$EXACT_MASS: 182.02151
CH$SMILES: C1=C(C=C(C(=CC1=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)
CH$LINK: INCHIKEY ZGKNMKBZOSTFCB-UHFFFAOYSA-N
CH$LINK: CAS 4440-39-5
CH$LINK: PUBCHEM CID:20501
CH$LINK: CHEMSPIDER 19955692

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 35(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$CHROMATOGRAPHY: RETENTION_TIME 2.29
AC$CHROMATOGRAPHY: NAPS_RTI 500
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 183.028
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0282
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$SPLASH: splash10-001i-0900000000-945e0f0a6d0bc4bd6da8
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  137.0228 C7H5O3+ -3.75
  183.028 C8H7O5+ -4.29
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  137.0233 3055719.0 56
  183.0288 52899092.0 999
//