ACCESSION: MSBNK-AAFC-AC000654
RECORD_TITLE: Patulin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.24
AC$CHROMATOGRAPHY: NAPS_RTI 443
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 81.0326
MS$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$SPLASH: splash10-001i-9300000000-f140e65e227d98c61699
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  52.5019 1374.25732421875 51
  59.4349 1333.050537109375 49
  65.0376 2645.97216796875 99
  67.0171 1854.98095703125 69
  68.9963 2423.105712890625 90
  69.0326 8784.8662109375 332
  79.0172 1787.42529296875 66
  81.0326 26340.845703125 999
  83.0118 7150.4912109375 270
  83.0482 6062.84228515625 229
  83.2088 1748.7373046875 65
  95.0484 1550.93359375 57
  97.0275 8203.19140625 310
  107.0484 1857.087890625 69
  109.0273 10441.2431640625 395
  111.0066 1593.81298828125 59
  125.0225 9132.326171875 345
  125.0589 2209.922119140625 82
  131.833 1471.937255859375 54
  141.0171 2164.78466796875 81
  151.0015 2542.66064453125 95
//