ACCESSION: MSBNK-AAFC-AC000653
RECORD_TITLE: Patulin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.24
AC$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$SPLASH: splash10-0560-8900000000-6c6c4453970c66d221e5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69.0326 6836.39990234375 120
  81.0327 20189.828125 357
  83.0119 3087.40283203125 53
  83.0482 7868.40185546875 138
  97.0275 8041.81884765625 141
  107.048 1879.5457763671875 32
  109.0275 19126.45703125 338
  111.0431 2563.26318359375 44
  116.616 2043.0157470703125 35
  125.0222 17759.365234375 313
  125.0585 2806.357666015625 48
  133.3168 2239.578857421875 38
  135.0434 2384.931396484375 41
//