ACCESSION: MSBNK-HBM4EU-HB003896
RECORD_TITLE: PR toxin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0592-0900000000-7875d1859e2e0ef25c2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0491 C7H7O+ 1 107.0491 -0.09
107.0855 C8H11+ 1 107.0855 -0.24
109.065 C7H9O+ 1 109.0648 1.51
117.0694 C9H9+ 1 117.0699 -3.99
119.0852 C9H11+ 1 119.0855 -3.04
121.0645 C8H9O+ 1 121.0648 -2.48
131.0849 C10H11+ 1 131.0855 -4.99
133.1008 C10H13+ 1 133.1012 -3.02
135.0435 C8H7O2+ 1 135.0441 -4.15
135.0804 C9H11O+ 1 135.0804 -0.6
137.0592 C8H9O2+ 1 137.0597 -4.03
143.0852 C11H11+ 1 143.0855 -2.54
145.0644 C10H9O+ 1 145.0648 -2.71
145.1009 C11H13+ 1 145.1012 -1.71
146.0722 C10H10O+ 1 146.0726 -2.67
147.0802 C10H11O+ 1 147.0804 -1.48
149.0592 C9H9O2+ 1 149.0597 -3.41
149.0958 C10H13O+ 1 149.0961 -2.03
154.0774 C12H10+ 1 154.0777 -2.22
155.0861 C12H11+ 1 155.0855 3.42
158.0722 C11H10O+ 1 158.0726 -2.41
159.0806 C11H11O+ 1 159.0804 1.17
159.1171 C12H15+ 1 159.1168 1.98
161.0592 C10H9O2+ 1 161.0597 -3.11
161.096 C11H13O+ 1 161.0961 -0.8
163.0753 C10H11O2+ 1 163.0754 -0.05
163.1112 C11H15O+ 1 163.1117 -3.28
169.1012 C13H13+ 1 169.1012 0.27
171.0809 C12H11O+ 1 171.0804 2.92
172.0885 C12H12O+ 1 172.0883 1.31
173.0955 C12H13O+ 1 173.0961 -3.28
175.075 C11H11O2+ 1 175.0754 -1.79
177.091 C11H13O2+ 1 177.091 -0.29
187.1111 C13H15O+ 1 187.1117 -3.69
189.0902 C12H13O2+ 1 189.091 -4.38
191.1072 C12H15O2+ 1 191.1067 2.97
197.0957 C14H13O+ 1 197.0961 -2.02
201.0701 C16H9+ 1 201.0699 1.04
201.0911 C13H13O2+ 1 201.091 0.3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
107.0491 2898 114
107.0855 3942.2 156
109.065 4753.9 188
117.0694 8003.9 317
119.0852 6994.6 277
121.0645 11164.5 442
131.0849 9835.2 389
133.1008 3042.2 120
135.0435 5815.1 230
135.0804 11523.9 456
137.0592 2981.2 118
143.0852 3083.5 122
145.0644 6204.8 245
145.1009 25210.9 999
146.0722 5554.3 220
147.0802 13186.9 522
149.0592 5353.9 212
149.0958 3366 133
154.0774 2555.2 101
155.0861 6313.1 250
158.0722 17672.8 700
159.0806 10026.5 397
159.1171 5019.9 198
161.0592 4079.9 161
161.096 18897.9 748
163.0753 6489.5 257
163.1112 3242.5 128
169.1012 5202.6 206
171.0809 3734.2 147
172.0885 5871.4 232
173.0955 20032.8 793
175.075 10771.7 426
177.091 4261.6 168
187.1111 5274 208
189.0902 4818.5 190
191.1072 8041.5 318
197.0957 2464.8 97
201.0701 2686.8 106
201.0911 2860.2 113
//
