ACCESSION: MSBNK-HBM4EU-HB003665
RECORD_TITLE: Territrem B; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 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$SPLASH: splash10-0007-0791100000-a43207dee3179b22138e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0852 C9H11+ 1 119.0855 -2.72
  149.0963 C10H13O+ 1 149.0961 1.24
  154.063 C8H10O3+ 1 154.0624 3.5
  157.101 C12H13+ 1 157.1012 -1.15
  169.0865 C9H13O3+ 1 169.0859 3.51
  170.1091 C13H14+ 1 170.109 0.46
  171.1162 C13H15+ 1 171.1168 -3.73
  173.1323 C13H17+ 1 173.1325 -0.77
  175.1113 C12H15O+ 1 175.1117 -2.62
  181.0863 C10H13O3+ 1 181.0859 2.33
  185.1323 C14H17+ 1 185.1325 -0.76
  189.1273 C13H17O+ 1 189.1274 -0.71
  195.0652 C10H11O4+ 1 195.0652 -0.06
  201.127 C14H17O+ 1 201.1274 -1.79
  203.1431 C14H19O+ 1 203.143 0.47
  209.1316 C16H17+ 1 209.1325 -4.39
  213.1275 C15H17O+ 1 213.1274 0.33
  221.0812 C12H13O4+ 1 221.0808 1.71
  227.1433 C16H19O+ 1 227.143 1.3
  237.0759 C12H13O5+ 1 237.0757 0.7
  237.1275 C17H17O+ 1 237.1274 0.29
  249.0768 C13H13O5+ 1 249.0757 4.15
  255.1377 C17H19O2+ 1 255.138 -1.14
  279.0857 C14H15O6+ 1 279.0863 -2.2
  281.1167 C18H17O3+ 1 281.1172 -1.93
  291.0862 C15H15O6+ 1 291.0863 -0.3
  305.0652 C15H13O7+ 1 305.0656 -1.12
  307.0824 C15H15O7+ 1 307.0812 3.88
  327.1221 C19H19O5+ 1 327.1227 -1.79
  329.1015 C18H17O6+ 1 329.102 -1.37
  352.1306 C21H20O5+ 1 352.1305 0.17
  355.1172 C20H19O6+ 1 355.1176 -1.12
  373.1298 C20H21O7+ 1 373.1282 4.24
  396.1566 C23H24O6+ 1 396.1567 -0.24
  435.1819 C26H27O6+ 1 435.1802 3.8
  463.2093 C28H31O6+ 1 463.2115 -4.89
  473.1977 C29H29O6+ 1 473.1959 3.83
  491.2069 C29H31O7+ 1 491.2064 0.91
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  119.0852 1977.4 13
  149.0963 18001.2 120
  154.063 5630.7 37
  157.101 4144.6 27
  169.0865 5667.5 38
  170.1091 3147.9 21
  171.1162 4685.3 31
  173.1323 32952.6 221
  175.1113 7727.3 51
  181.0863 11751.8 78
  185.1323 27364.8 183
  189.1273 10231.1 68
  195.0652 101852.1 683
  201.127 15378.9 103
  203.1431 7266 48
  209.1316 4745.9 31
  213.1275 17950.9 120
  221.0812 8663.2 58
  227.1433 11409.5 76
  237.0759 12671.2 85
  237.1275 13841.4 92
  249.0768 3389.7 22
  255.1377 28203.8 189
  279.0857 7702.1 51
  281.1167 10070.8 67
  291.0862 148856.2 999
  305.0652 4561 30
  307.0824 8689.4 58
  327.1221 3248.6 21
  329.1015 7883.5 52
  352.1306 2737.5 18
  355.1172 8536.9 57
  373.1298 7308 49
  396.1566 3736.1 25
  435.1819 5426.4 36
  463.2093 4373.7 29
  473.1977 6661.2 44
  491.2069 17437 117
//