ACCESSION: MSBNK-HBM4EU-HB003894
RECORD_TITLE: PR toxin; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-02or-0920000000-7fb4029a608709d97448
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0488 C7H7O+ 1 107.0491 -2.87
  109.065 C7H9O+ 1 109.0648 1.58
  117.0695 C9H9+ 1 117.0699 -3.54
  119.0858 C9H11+ 1 119.0855 2.6
  121.0646 C8H9O+ 1 121.0648 -1.41
  121.1006 C9H13+ 1 121.1012 -4.38
  125.0594 C7H9O2+ 1 125.0597 -2.09
  131.0849 C10H11+ 1 131.0855 -4.53
  133.1008 C10H13+ 1 133.1012 -3.02
  135.0443 C8H7O2+ 1 135.0441 2.07
  135.0804 C9H11O+ 1 135.0804 -0.03
  137.0603 C8H9O2+ 1 137.0597 4.32
  143.086 C11H11+ 1 143.0855 3.65
  145.0646 C10H9O+ 1 145.0648 -1.45
  145.101 C11H13+ 1 145.1012 -1.08
  147.0807 C10H11O+ 1 147.0804 2.05
  149.0593 C9H9O2+ 1 149.0597 -2.69
  149.0957 C10H13O+ 1 149.0961 -2.44
  155.0852 C12H11+ 1 155.0855 -1.89
  157.0642 C11H9O+ 1 157.0648 -3.62
  158.0729 C11H10O+ 1 158.0726 1.54
  159.0803 C11H11O+ 1 159.0804 -1.14
  159.1164 C12H15+ 1 159.1168 -2.92
  161.0591 C10H9O2+ 1 161.0597 -3.68
  161.0959 C11H13O+ 1 161.0961 -0.89
  163.0752 C10H11O2+ 1 163.0754 -1.08
  163.1114 C11H15O+ 1 163.1117 -2.35
  167.0699 C9H11O3+ 1 167.0703 -2.12
  169.1012 C13H13+ 1 169.1012 0
  173.0958 C12H13O+ 1 173.0961 -1.6
  175.0752 C11H11O2+ 1 175.0754 -0.92
  177.0902 C11H13O2+ 1 177.091 -4.34
  187.1116 C13H15O+ 1 187.1117 -0.75
  189.091 C12H13O2+ 1 189.091 0.22
  191.0703 C11H11O3+ 1 191.0703 -0.1
  191.1065 C12H15O2+ 1 191.1067 -0.63
  193.0852 C11H13O3+ 1 193.0859 -3.78
  197.0957 C14H13O+ 1 197.0961 -1.87
  201.0705 C16H9+ 1 201.0699 3.24
  201.0905 C13H13O2+ 1 201.091 -2.51
  203.0702 C12H11O3+ 1 203.0703 -0.49
  205.0849 C12H13O3+ 1 205.0859 -4.96
  205.1222 C13H17O2+ 1 205.1223 -0.54
  209.0818 C11H13O4+ 1 209.0808 4.4
  215.1071 C14H15O2+ 1 215.1067 2.11
  219.1012 C13H15O3+ 1 219.1016 -1.59
  233.1174 C14H17O3+ 1 233.1172 0.8
  237.1125 C13H17O4+ 1 237.1121 1.5
  261.1118 C15H17O4+ 1 261.1121 -1.22
  279.122 C15H19O5+ 1 279.1227 -2.56
  293.1383 C16H21O5+ 1 293.1384 -0.3
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  107.0488 2969.9 61
  109.065 5052.6 104
  117.0695 4237 87
  119.0858 2484.1 51
  121.0646 7598.7 156
  121.1006 2742.1 56
  125.0594 3229 66
  131.0849 5005.6 103
  133.1008 2009.8 41
  135.0443 5730.1 118
  135.0804 10243 211
  137.0603 3265.6 67
  143.086 3018.4 62
  145.0646 4509.3 93
  145.101 19303.1 398
  147.0807 9221.2 190
  149.0593 6323.3 130
  149.0957 4142.8 85
  155.0852 3260.4 67
  157.0642 3294 67
  158.0729 7165.5 147
  159.0803 12482.6 257
  159.1164 6280.8 129
  161.0591 3599.4 74
  161.0959 36457.3 752
  163.0752 12000.3 247
  163.1114 5476.5 113
  167.0699 5975.6 123
  169.1012 8819.3 182
  173.0958 48398 999
  175.0752 19603.6 404
  177.0902 6879.6 142
  187.1116 18527 382
  189.091 11880 245
  191.0703 3433.7 70
  191.1065 23889.8 493
  193.0852 2739.2 56
  197.0957 7488.4 154
  201.0705 2525.4 52
  201.0905 19763.6 407
  203.0702 4944.4 102
  205.0849 3729.6 76
  205.1222 2759.4 56
  209.0818 2674.1 55
  215.1071 13916.5 287
  219.1012 20024.7 413
  233.1174 8373.3 172
  237.1125 5578.9 115
  261.1118 6133.8 126
  279.122 18968.5 391
  293.1383 2828.3 58
//