ACCESSION: MSBNK-HBM4EU-HB003895
RECORD_TITLE: PR toxin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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: splash10-074s-0900000000-060bea73a2e1a7849d5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9971 C2HO2+ 1 56.9971 -0.08
107.0854 C8H11+ 1 107.0855 -1.31
109.0643 C7H9O+ 1 109.0648 -4.44
117.0698 C9H9+ 1 117.0699 -0.74
119.0861 C9H11+ 1 119.0855 4.52
121.0645 C8H9O+ 1 121.0648 -2.61
121.101 C9H13+ 1 121.1012 -1.29
125.0596 C7H9O2+ 1 125.0597 -0.99
131.0851 C10H11+ 1 131.0855 -3.36
133.065 C9H9O+ 1 133.0648 1.86
133.1007 C10H13+ 1 133.1012 -3.48
135.0444 C8H7O2+ 1 135.0441 2.18
135.0802 C9H11O+ 1 135.0804 -1.61
137.0596 C8H9O2+ 1 137.0597 -0.69
143.0855 C11H11+ 1 143.0855 -0.08
145.0653 C10H9O+ 1 145.0648 3.39
145.1009 C11H13+ 1 145.1012 -1.71
146.0728 C10H10O+ 1 146.0726 0.99
147.0803 C10H11O+ 1 147.0804 -0.65
149.0593 C9H9O2+ 1 149.0597 -2.49
154.0774 C12H10+ 1 154.0777 -2.22
155.0858 C12H11+ 1 155.0855 1.85
157.0644 C11H9O+ 1 157.0648 -2.65
158.0723 C11H10O+ 1 158.0726 -2.03
159.0799 C11H11O+ 1 159.0804 -3.63
159.1168 C12H15+ 1 159.1168 -0.42
161.0959 C11H13O+ 1 161.0961 -0.89
163.0754 C10H11O2+ 1 163.0754 0.23
163.1125 C11H15O+ 1 163.1117 4.95
167.0701 C9H11O3+ 1 167.0703 -0.94
169.101 C13H13+ 1 169.1012 -0.9
171.08 C12H11O+ 1 171.0804 -2.34
172.0883 C12H12O+ 1 172.0883 0.25
173.0959 C12H13O+ 1 173.0961 -0.99
175.0752 C11H11O2+ 1 175.0754 -1.01
177.0912 C11H13O2+ 1 177.091 1
187.1116 C13H15O+ 1 187.1117 -0.83
189.0908 C12H13O2+ 1 189.091 -1.31
191.1067 C12H15O2+ 1 191.1067 0.09
197.0954 C14H13O+ 1 197.0961 -3.72
215.1064 C14H15O2+ 1 215.1067 -1.22
219.1013 C13H15O3+ 1 219.1016 -1.03
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
56.9971 3946.1 111
107.0854 3979.9 112
109.0643 2999.2 84
117.0698 5345.6 150
119.0861 5306.9 149
121.0645 8259.2 232
121.101 3059.3 86
125.0596 2839.2 79
131.0851 8942.1 251
133.065 3074.1 86
133.1007 3854.6 108
135.0444 4795.1 135
135.0802 13255.2 373
137.0596 3991.6 112
143.0855 4372.8 123
145.0653 5268.1 148
145.1009 24997 704
146.0728 4047.7 114
147.0803 10183.9 286
149.0593 7208.8 203
154.0774 3158.4 88
155.0858 5196.1 146
157.0644 2693.8 75
158.0723 13596.1 382
159.0799 13540.4 381
159.1168 6232.7 175
161.0959 29035.2 817
163.0754 8624.2 242
163.1125 3985.7 112
167.0701 4281.8 120
169.101 6460.2 181
171.08 3085.9 86
172.0883 7147.4 201
173.0959 35470 999
175.0752 14439.6 406
177.0912 7576.7 213
187.1116 11119.6 313
189.0908 8237.6 232
191.1067 16852.2 474
197.0954 3275 92
215.1064 5986.5 168
219.1013 7013.8 197
//
