ACCESSION: MSBNK-HBM4EU-HB003892
RECORD_TITLE: PR toxin; LC-ESI-ITFT; MS2; CE: 20%; 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: 320.1260
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 15.775 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$FOCUSED_ION: BASE_PEAK 321.1335
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3327179.880859
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: splash10-00di-0489000000-f0c65593d4eabf3c1a81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9968 C2HO2+ 1 56.9971 -4.7
145.1018 C11H13+ 1 145.1012 4.49
159.0808 C11H11O+ 1 159.0804 2.51
159.117 C12H15+ 1 159.1168 1.21
161.0958 C11H13O+ 1 161.0961 -1.94
163.075 C10H11O2+ 1 163.0754 -2.39
169.101 C13H13+ 1 169.1012 -0.9
173.096 C12H13O+ 1 173.0961 -0.37
175.0752 C11H11O2+ 1 175.0754 -1.09
187.1117 C13H15O+ 1 187.1117 -0.1
189.0907 C12H13O2+ 1 189.091 -1.8
191.071 C11H11O3+ 1 191.0703 3.89
191.1065 C12H15O2+ 1 191.1067 -0.63
197.0951 C14H13O+ 1 197.0961 -4.81
201.0903 C13H13O2+ 1 201.091 -3.57
203.071 C12H11O3+ 1 203.0703 3.56
203.1076 C13H15O2+ 1 203.1067 4.8
205.085 C12H13O3+ 1 205.0859 -4.52
215.1064 C14H15O2+ 1 215.1067 -1.15
219.1014 C13H15O3+ 1 219.1016 -0.89
233.117 C14H17O3+ 1 233.1172 -1.1
243.1017 C15H15O3+ 1 243.1016 0.4
251.127 C14H19O4+ 1 251.1278 -3.31
261.112 C15H17O4+ 1 261.1121 -0.4
279.1222 C15H19O5+ 1 279.1227 -1.8
293.1378 C16H21O5+ 1 293.1384 -1.76
321.1325 C17H21O6+ 1 321.1333 -2.39
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
56.9968 3038.4 11
145.1018 3130.9 12
159.0808 3902.1 14
159.117 2120.4 8
161.0958 17349.9 66
163.075 7417.7 28
169.101 3319.3 12
173.096 19925.7 76
175.0752 9456.6 36
187.1117 14634.9 56
189.0907 13666.7 52
191.071 7861.3 30
191.1065 15960.7 61
197.0951 5695.1 21
201.0903 12433 47
203.071 4092.1 15
203.1076 5379.9 20
205.085 3036.1 11
215.1064 22956.5 88
219.1014 26837.4 103
233.117 20310.5 77
243.1017 10390.5 39
251.127 2453.1 9
261.112 25222.7 96
279.1222 97140.2 372
293.1378 24501.7 94
321.1325 260209.2 999
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