ACCESSION: MSBNK-AAFC-AC000652
RECORD_TITLE: Patulin; 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 Reference Standard (Level 1)

CH$NAME: Patulin
CH$NAME: Clavacin
CH$NAME: Expansin
CH$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$LINK: INCHIKEY ZRWPUFFVAOMMNM-UHFFFAOYSA-N
CH$LINK: CAS 149-29-1
CH$LINK: PUBCHEM CID:4696
CH$LINK: CHEMSPIDER 4534
CH$LINK: KNAPSACK C00024000
CH$LINK: COMPTOX DTXSID2021101

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 2.24
AC$CHROMATOGRAPHY: NAPS_RTI 443
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 81.0327
MS$FOCUSED_ION: PRECURSOR_M/Z 153.0199
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$SPLASH: splash10-0560-5900000000-c47e3ac6ad787783db9a
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  81.0327 24128.25390625 274
  97.0274 6942.48095703125 78
  109.0277 23664.953125 269
  111.0429 3444.974609375 38
  125.0222 19071.30078125 217
  125.0588 3015.13232421875 33
  151.0014 3160.13916015625 35
//