ACCESSION: MSBNK-HBM4EU-HB003893
RECORD_TITLE: PR toxin; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-02or-0971000000-6d11365560ea11731c4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0648 C7H9O+ 1 109.0648 0.39
117.0694 C9H9+ 1 117.0699 -4.19
121.0648 C8H9O+ 1 121.0648 0.48
121.1006 C9H13+ 1 121.1012 -4.88
125.0597 C7H9O2+ 1 125.0597 -0.13
131.0852 C10H11+ 1 131.0855 -2.43
133.0647 C9H9O+ 1 133.0648 -1.01
135.0441 C8H7O2+ 1 135.0441 0.03
135.0801 C9H11O+ 1 135.0804 -2.52
145.101 C11H13+ 1 145.1012 -1.29
147.0799 C10H11O+ 1 147.0804 -3.87
149.0594 C9H9O2+ 1 149.0597 -1.97
149.0963 C10H13O+ 1 149.0961 1.14
159.0803 C11H11O+ 1 159.0804 -0.66
159.1165 C12H15+ 1 159.1168 -2.05
161.096 C11H13O+ 1 161.0961 -0.7
163.0751 C10H11O2+ 1 163.0754 -1.45
163.1118 C11H15O+ 1 163.1117 0.46
169.1003 C13H13+ 1 169.1012 -4.96
173.0959 C12H13O+ 1 173.0961 -1.07
175.0755 C11H11O2+ 1 175.0754 0.74
177.0905 C11H13O2+ 1 177.091 -2.7
187.1117 C13H15O+ 1 187.1117 -0.1
189.0908 C12H13O2+ 1 189.091 -0.83
191.0701 C11H11O3+ 1 191.0703 -0.66
191.1067 C12H15O2+ 1 191.1067 0.01
193.0853 C11H13O3+ 1 193.0859 -3.15
197.0958 C14H13O+ 1 197.0961 -1.4
201.0911 C13H13O2+ 1 201.091 0.53
203.1059 C13H15O2+ 1 203.1067 -3.92
205.1218 C13H17O2+ 1 205.1223 -2.33
209.0806 C11H13O4+ 1 209.0808 -1.15
215.1063 C14H15O2+ 1 215.1067 -1.86
219.1012 C13H15O3+ 1 219.1016 -1.52
233.1172 C14H17O3+ 1 233.1172 -0.18
237.1125 C13H17O4+ 1 237.1121 1.63
243.1011 C15H15O3+ 1 243.1016 -2.11
251.1287 C14H19O4+ 1 251.1278 3.8
261.1121 C15H17O4+ 1 261.1121 -0.28
279.1224 C15H19O5+ 1 279.1227 -1.14
293.1377 C16H21O5+ 1 293.1384 -2.18
321.1329 C17H21O6+ 1 321.1333 -1.16
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
109.0648 2978.9 42
117.0694 2750.8 38
121.0648 3419.2 48
121.1006 2579.7 36
125.0597 3428.8 48
131.0852 3517.3 49
133.0647 2583.3 36
135.0441 3967.6 56
135.0801 6995.5 99
145.101 12536.5 177
147.0799 7183.9 101
149.0594 3533.3 50
149.0963 3440.6 48
159.0803 10808.4 152
159.1165 6584.7 93
161.096 31217.2 441
163.0751 11355.4 160
163.1118 6167.7 87
169.1003 4564.2 64
173.0959 43293.8 612
175.0755 18736.8 265
177.0905 7813.8 110
187.1117 24195.9 342
189.0908 17882.8 253
191.0701 9182.9 129
191.1067 32584.4 461
193.0853 2804.3 39
197.0958 9802.7 138
201.0911 18521 262
203.1059 3246.8 45
205.1218 8598.4 121
209.0806 3666.9 51
215.1063 30201 427
219.1012 33855.1 479
233.1172 19780.8 279
237.1125 8169.6 115
243.1011 4274.8 60
251.1287 2712.1 38
261.1121 19068.3 269
279.1224 70582.9 999
293.1377 13407.1 189
321.1329 42684.5 604
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