ACCESSION: MSBNK-HBM4EU-HB003620
RECORD_TITLE: Tentotoxin; 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 49

CH$NAME: Tentotoxin
CH$NAME: 12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₃₀N₄O₄
CH$EXACT_MASS: 414.2267
CH$SMILES: CC1C(=O)NC(C(=O)N(C(=CC2=CC=CC=C2)C(=O)NCC(=O)N1C)C)CC(C)C
CH$IUPAC: InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)
CH$LINK: CAS 28540-82-1
CH$LINK: PUBCHEM CID:5398
CH$LINK: INCHIKEY SIIRBDOFKDACOK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5205

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 18.896 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$FOCUSED_ION: BASE_PEAK 415.2344
MS$FOCUSED_ION: PRECURSOR_M/Z 415.234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24863502.65039
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$SPLASH: splash10-06z0-1945000000-1d54d4c165a43507835e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.51
  73.0973 H13N2O2+ 1 73.0972 2.23
  73.1702 C2H21N2+ 1 73.1699 3.55
  86.0963 C5H12N+ 1 86.0964 -0.99
  91.0541 C7H7+ 1 91.0542 -1.24
  114.0914 C6H12NO+ 1 114.0913 0.95
  115.0866 C5H11N2O+ 1 115.0866 -0.06
  126.0549 C6H8NO2+ 1 126.055 -0.26
  130.0654 C9H8N+ 1 130.0651 1.77
  132.0807 C9H10N+ 1 132.0808 -0.63
  143.0815 C6H11N2O2+ 1 143.0815 -0.23
  146.0966 C10H12N+ 1 146.0964 1.26
  160.0757 C10H10NO+ 1 160.0757 -0.04
  169.1334 C9H17N2O+ 1 169.1335 -1.07
  171.1491 C9H19N2O+ 1 171.1492 -0.43
  173.1066 C11H13N2+ 1 173.1073 -4.44
  181.1336 C10H17N2O+ 1 181.1335 0.16
  188.0705 C11H10NO2+ 1 188.0706 -0.51
  189.1023 C11H13N2O+ 1 189.1022 0.29
  199.1074 C9H15N2O3+ 1 199.1077 -1.62
  199.1439 C10H19N2O2+ 1 199.1441 -0.9
  201.1017 C12H13N2O+ 1 201.1022 -2.75
  210.1603 C11H20N3O+ 1 210.1601 1.08
  214.1599 C15H20N+ 1 214.159 4.2
  217.097 C12H13N2O2+ 1 217.0972 -0.49
  229.1697 C15H21N2+ 1 229.1699 -0.98
  238.155 C12H20N3O2+ 1 238.155 -0.2
  245.1651 C15H21N2O+ 1 245.1648 0.87
  256.1807 C16H22N3+ 1 256.1808 -0.62
  257.1645 C16H21N2O+ 1 257.1648 -1.36
  273.1598 C16H21N2O2+ 1 273.1598 0.14
  284.1755 C17H22N3O+ 1 284.1757 -0.99
  286.1913 C17H24N3O+ 2 286.1914 -0.21
  301.1543 C17H21N2O3+ 1 301.1547 -1.17
  302.15 C16H20N3O3+ 2 302.1499 0.12
  302.1864 C17H24N3O2+ 2 302.1863 0.19
  312.1705 C18H22N3O2+ 2 312.1707 -0.61
  327.1701 C19H23N2O3+ 1 327.1703 -0.8
  330.1812 C18H24N3O3+ 2 330.1812 0.02
  358.2126 C20H28N3O3+ 2 358.2125 0.18
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  58.065 113694.4 421
  73.0973 4159.8 15
  73.1702 2387.8 8
  86.0963 25948.8 96
  91.0541 7057.7 26
  114.0914 8651.9 32
  115.0866 17056.7 63
  126.0549 2741.4 10
  130.0654 2713.7 10
  132.0807 74699.8 277
  143.0815 10217 37
  146.0966 15136.2 56
  160.0757 11077.3 41
  169.1334 19191.5 71
  171.1491 243233.6 902
  173.1066 7236.8 26
  181.1336 21471.5 79
  188.0705 71646.1 265
  189.1023 269335.9 999
  199.1074 12709.6 47
  199.1439 12662.9 46
  201.1017 5060 18
  210.1603 26653.2 98
  214.1599 3708.2 13
  217.097 121098.7 449
  229.1697 4808.3 17
  238.155 52348.1 194
  245.1651 5511.2 20
  256.1807 136682.4 506
  257.1645 4436.8 16
  273.1598 18718.7 69
  284.1755 22424.9 83
  286.1913 5975.8 22
  301.1543 49784.7 184
  302.15 25652.3 95
  302.1864 8964.3 33
  312.1705 247261.1 917
  327.1701 35102.5 130
  330.1812 100992.3 374
  358.2126 52911 196
//