ACCESSION: MSBNK-HBM4EU-HB003664
RECORD_TITLE: Territrem B; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 21.132 min
AC$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$SPLASH: splash10-0006-0491330000-afb9c2476dd3cf243a75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
149.0961 C10H13O+ 1 149.0961 0.02
171.1172 C13H15+ 1 171.1168 1.98
173.1323 C13H17+ 1 173.1325 -0.77
175.1118 C12H15O+ 1 175.1117 0.17
185.1325 C14H17+ 1 185.1325 0.06
189.1273 C13H17O+ 1 189.1274 -0.71
195.0652 C10H11O4+ 1 195.0652 -0.06
201.1275 C14H17O+ 1 201.1274 0.48
203.1436 C14H19O+ 1 203.143 2.65
209.1318 C16H17+ 1 209.1325 -3
213.1274 C15H17O+ 1 213.1274 0.18
227.1437 C16H19O+ 1 227.143 2.91
237.076 C12H13O5+ 1 237.0757 1.15
237.1271 C17H17O+ 1 237.1274 -1.25
255.1378 C17H19O2+ 1 255.138 -0.54
263.1068 C18H15O2+ 1 263.1067 0.71
279.0867 C14H15O6+ 1 279.0863 1.51
281.1176 C18H17O3+ 1 281.1172 1.21
291.0863 C15H15O6+ 1 291.0863 -0.19
307.0807 C15H15O7+ 1 307.0812 -1.59
329.1025 C18H17O6+ 1 329.102 1.6
355.1177 C20H19O6+ 1 355.1176 0.26
373.1286 C20H21O7+ 1 373.1282 1.21
396.1561 C23H24O6+ 1 396.1567 -1.7
435.1822 C26H27O6+ 1 435.1802 4.5
463.2122 C28H31O6+ 1 463.2115 1.57
473.1957 C29H29O6+ 1 473.1959 -0.3
491.2064 C29H31O7+ 1 491.2064 0.04
509.2175 C29H33O8+ 1 509.217 0.94
527.2275 C29H35O9+ 1 527.2276 -0.13
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
149.0961 9054 73
171.1172 5080.5 41
173.1323 12497.8 101
175.1118 6235.4 50
185.1325 25293.7 206
189.1273 8157.7 66
195.0652 61197.1 499
201.1275 17636.4 143
203.1436 18203.9 148
209.1318 2423 19
213.1274 12645.3 103
227.1437 2496 20
237.076 12685.4 103
237.1271 11966.6 97
255.1378 24676.8 201
263.1068 3010.5 24
279.0867 10428.6 85
281.1176 4087.3 33
291.0863 122425.8 999
307.0807 10187.2 83
329.1025 4661.9 38
355.1177 8742.4 71
373.1286 15889.8 129
396.1561 4252.7 34
435.1822 2260.2 18
463.2122 7178.3 58
473.1957 10406.4 84
491.2064 74673 609
509.2175 29838.8 243
527.2275 59672.3 486
//
