ACCESSION: MSBNK-Athens_Univ-AU597100
RECORD_TITLE: Patulin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2020.04.11
AUTHORS: Varvara Nikolopoulou, Anthi Panara, Reza Aalizadeh, Nikolaos Thomaidis
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5971

CH$NAME: Patulin
CH$NAME: 4-hydroxy-4,6-dihydrofuro[3,2-c]pyran-2-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₇H₆O₄
CH$EXACT_MASS: 154.0266
CH$SMILES: C1C=C2C(=CC(=O)O2)C(O1)O
CH$IUPAC: InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
CH$LINK: CAS 149-29-1
CH$LINK: CHEBI 74926
CH$LINK: CHEMSPIDER 4534
CH$LINK: INCHIKEY ZRWPUFFVAOMMNM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4696

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.072 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 155.0334
MS$FOCUSED_ION: PRECURSOR_M/Z 155.0339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-0a4i-0900000000-06be4453ffa97f478a45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
155.0348 C7H7O4+ 1 155.0339 6.2
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
155.0348 320 999
//