ACCESSION: MSBNK-HBM4EU-HB003431
RECORD_TITLE: PR toxin; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M-H]-
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 125

CH$NAME: PR toxin
CH$NAME: Spiro(naphthalene-2(1H),2`-oxirane)-3`-carboxaldehyde, 3,5,6,7,8,8a-hexahydro-7-acetoxy-5,6-epoxy-3`,8,8a-trimethyl-3-oxo-
CH$NAME: (3`-formyl-3,3`,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2`-oxirane]-2-yl) acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₀O₆
CH$EXACT_MASS: 320.12599
CH$SMILES: CC1C(C2C(O2)C3=CC(=O)C4(CC13C)C(O4)(C)C=O)OC(=O)C
CH$IUPAC: InChI=1S/C17H20O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,7-8,12-14H,6H2,1-4H3
CH$LINK: CAS 56299-00-4
CH$LINK: PUBCHEM CID:624035
CH$LINK: INCHIKEY GSPFUBNBRPVALJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 542137

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.172 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 141.0174
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 753922.480957
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0

PK$SPLASH: splash10-014i-0009000000-e192dbda4f47a41821cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  277.1088 C15H17O5- 1 277.1081 2.45
  319.1192 C17H19O6- 1 319.1187 1.38
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  277.1088 5554.1 30
  319.1192 183781.1 999
//