ACCESSION: MSBNK-HBM4EU-HB003619
RECORD_TITLE: Tentotoxin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 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$SPLASH: splash10-07p0-0729100000-dab5bdba6e51dbc61bf7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.37
  86.0962 C5H12N+ 1 86.0964 -2.94
  114.0909 C6H12NO+ 1 114.0913 -3.67
  115.0867 C5H11N2O+ 1 115.0866 1
  132.0806 C9H10N+ 1 132.0808 -1.21
  143.0815 C6H11N2O2+ 1 143.0815 0.3
  146.0966 C10H12N+ 1 146.0964 1.47
  169.134 C9H17N2O+ 1 169.1335 2.99
  171.1491 C9H19N2O+ 1 171.1492 -0.25
  173.1077 C11H13N2+ 1 173.1073 2.35
  181.1338 C10H17N2O+ 1 181.1335 1.17
  188.0706 C11H10NO2+ 1 188.0706 -0.27
  189.1023 C11H13N2O+ 1 189.1022 0.12
  199.1442 C10H19N2O2+ 1 199.1441 0.33
  210.1598 C11H20N3O+ 1 210.1601 -1.25
  217.0971 C12H13N2O2+ 1 217.0972 -0.28
  238.1551 C12H20N3O2+ 1 238.155 0.25
  256.1804 C16H22N3+ 1 256.1808 -1.57
  257.1652 C16H21N2O+ 1 257.1648 1.37
  273.1592 C16H21N2O2+ 1 273.1598 -1.87
  274.1575 C17H22O3+ 1 274.1563 4.33
  284.1766 C17H22N3O+ 2 284.1757 2.87
  286.1904 C17H24N3O+ 1 286.1914 -3.31
  301.1547 C17H21N2O3+ 1 301.1547 0.15
  302.15 C16H20N3O3+ 2 302.1499 0.22
  312.1704 C18H22N3O2+ 1 312.1707 -0.9
  327.1697 C19H23N2O3+ 1 327.1703 -2.01
  330.1812 C18H24N3O3+ 2 330.1812 -0.16
  358.2127 C20H28N3O3+ 2 358.2125 0.44
  384.1917 C21H26N3O4+ 1 384.1918 -0.11
  397.2236 C22H29N4O3+ 1 397.2234 0.54
  415.2338 C22H31N4O4+ 1 415.234 -0.45
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.065 113220.1 198
  86.0962 12860.1 22
  114.0909 6093.7 10
  115.0867 17476.3 30
  132.0806 18880.4 33
  143.0815 11280.5 19
  146.0966 7396.3 12
  169.134 10130.7 17
  171.1491 569899.1 999
  173.1077 6584.8 11
  181.1338 18512.6 32
  188.0706 24491.4 42
  189.1023 206625.9 362
  199.1442 109056 191
  210.1598 9608.9 16
  217.0971 197318.4 345
  238.1551 115066.7 201
  256.1804 21389.5 37
  257.1652 5048.6 8
  273.1592 15460.2 27
  274.1575 7436.6 13
  284.1766 7573.1 13
  286.1904 4559.4 7
  301.1547 38342.6 67
  302.15 222159.1 389
  312.1704 401112.4 703
  327.1697 27584 48
  330.1812 217242.7 380
  358.2127 258433.2 453
  384.1917 9777.5 17
  397.2236 9936 17
  415.2338 131967 231
//