ACCESSION: MSBNK-HBM4EU-HB003666
RECORD_TITLE: Territrem B; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 21.132 min
AC$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$SPLASH: splash10-0005-0950000000-670a934dbbb49804f286
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0858 C9H11+ 1 119.0855 2.6
123.0079 C6H3O3+ 1 123.0077 2.23
141.0178 C6H5O4+ 1 141.0182 -2.81
143.0852 C11H11+ 1 143.0855 -2.11
149.0963 C10H13O+ 1 149.0961 1.35
154.0625 C8H10O3+ 1 154.0624 0.53
157.1008 C12H13+ 1 157.1012 -2.12
169.0859 C9H13O3+ 1 169.0859 -0.28
170.1091 C13H14+ 1 170.109 0.64
173.1325 C13H17+ 1 173.1325 0.37
175.1113 C12H15O+ 1 175.1117 -2.27
181.086 C10H13O3+ 1 181.0859 0.56
185.1325 C14H17+ 1 185.1325 0.15
189.1274 C13H17O+ 1 189.1274 0.17
195.0654 C10H11O4+ 1 195.0652 0.88
201.1268 C14H17O+ 1 201.1274 -2.93
209.132 C16H17+ 1 209.1325 -2.2
213.1278 C15H17O+ 1 213.1274 1.9
221.0806 C12H13O4+ 1 221.0808 -1.19
227.143 C16H19O+ 1 227.143 -0.12
237.0758 C12H13O5+ 1 237.0757 0.06
237.1273 C17H17O+ 1 237.1274 -0.42
255.1375 C17H19O2+ 1 255.138 -1.62
263.1069 C18H15O2+ 1 263.1067 0.82
279.0859 C14H15O6+ 1 279.0863 -1.55
281.1178 C18H17O3+ 1 281.1172 2.08
291.0863 C15H15O6+ 1 291.0863 -0.19
305.0643 C15H13O7+ 1 305.0656 -4.12
327.1229 C19H19O5+ 1 327.1227 0.64
329.1017 C18H17O6+ 1 329.102 -0.72
355.1177 C20H19O6+ 1 355.1176 0.17
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
119.0858 2954.3 24
123.0079 2445.8 20
141.0178 2329.9 19
143.0852 3430.7 28
149.0963 17685.9 148
154.0625 16731.9 140
157.1008 5882.6 49
169.0859 13652 114
170.1091 5158.2 43
173.1325 34171.4 286
175.1113 5897 49
181.086 38769.2 324
185.1325 16745.5 140
189.1274 6289.3 52
195.0654 119347.2 999
201.1268 5497.9 46
209.132 4563.9 38
213.1278 11243.7 94
221.0806 9731.6 81
227.143 4845.6 40
237.0758 9677.2 81
237.1273 9516.6 79
255.1375 11242.6 94
263.1069 3350.8 28
279.0859 4024.9 33
281.1178 5261.1 44
291.0863 84251.4 705
305.0643 3106.4 26
327.1229 2967.6 24
329.1017 5301.1 44
355.1177 3831.8 32
//
