ACCESSION: MSBNK-HBM4EU-HB003667
RECORD_TITLE: Territrem B; 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 62
CH$NAME: Territrem B
CH$NAME: 1,7-dihydroxy-2,6,6,10-tetramethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C29H34O9
CH$EXACT_MASS: 526.2203
CH$SMILES: CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)C5=CC(=C(C(=C5)OC)OC)OC)O)C)O)C)C
CH$IUPAC: InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3
CH$LINK: CAS
70407-20-4
CH$LINK: PUBCHEM
CID:5255814
CH$LINK: INCHIKEY
PBXNNDFKPQPJBB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4421889
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.132 min
AC$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 527.228
MS$FOCUSED_ION: PRECURSOR_M/Z 527.2276
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6556556.929199
MS$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$SPLASH: splash10-0002-0910000000-d97ecd86812ecbb0e4d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0077 C6H3O3+ 1 123.0077 0.55
141.0178 C6H5O4+ 1 141.0182 -3.24
143.0858 C11H11+ 1 143.0855 1.73
149.0961 C10H13O+ 1 149.0961 0.32
154.0625 C8H10O3+ 1 154.0624 0.63
157.1005 C12H13+ 1 157.1012 -4.06
169.0858 C9H13O3+ 1 169.0859 -1
170.1089 C13H14+ 1 170.109 -0.53
171.1174 C13H15+ 1 171.1168 3.4
173.1324 C13H17+ 1 173.1325 -0.33
175.1115 C12H15O+ 1 175.1117 -1.66
181.0859 C10H13O3+ 1 181.0859 0.14
185.1328 C14H17+ 1 185.1325 1.88
195.0652 C10H11O4+ 1 195.0652 0.33
221.081 C12H13O4+ 1 221.0808 0.67
237.075 C12H13O5+ 1 237.0757 -3.35
237.1266 C17H17O+ 1 237.1274 -3.38
249.076 C13H13O5+ 1 249.0757 1.02
255.1369 C17H19O2+ 1 255.138 -3.95
263.1066 C18H15O2+ 1 263.1067 -0.34
291.0864 C15H15O6+ 1 291.0863 0.33
352.1316 C21H20O5+ 1 352.1305 2.94
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
123.0077 2842.4 25
141.0178 2863.2 25
143.0858 3754.5 33
149.0961 15670.6 138
154.0625 21717.8 191
157.1005 5886.7 51
169.0858 8496.9 75
170.1089 8280.7 73
171.1174 2687.1 23
173.1324 21349.5 188
175.1115 3760.5 33
181.0859 43970.2 388
185.1328 7531.2 66
195.0652 113132.9 999
221.081 7256.8 64
237.075 3511 31
237.1266 3247.1 28
249.076 4209.3 37
255.1369 2260.8 19
263.1066 2297.4 20
291.0864 25264.5 223
352.1316 2721.3 24
//
