ACCESSION: MSBNK-HBM4EU-HB003113
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$EXACT_MASS: 414.22671
CH$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 NEGATIVE
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 18.863 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$FOCUSED_ION: BASE_PEAK 413.2183
MS$FOCUSED_ION: PRECURSOR_M/Z 413.2194
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 34299889.53418
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$SPLASH: splash10-03di-0320900000-ccbe141e2ea99941e222
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0452 C4H6NO- 1 84.0455 -3.96
  102.0557 C4H8NO2- 1 102.0561 -3.67
  111.056 C5H7N2O- 1 111.0564 -3.38
  113.0357 C4H5N2O2- 1 113.0357 0.3
  123.0566 C6H7N2O- 1 123.0564 1.78
  141.0663 C6H9N2O2- 1 141.067 -4.33
  153.1029 C8H13N2O- 1 153.1033 -2.56
  154.0615 C6H8N3O2- 1 154.0622 -4.72
  167.0456 C7H7N2O3- 1 167.0462 -3.82
  199.0871 C12H11N2O- 1 199.0877 -3.19
  246.1236 C13H16N3O2- 1 246.1248 -4.78
  259.1078 C14H15N2O3- 1 259.1088 -4.1
  271.144 C16H19N2O2- 1 271.1452 -4.57
  310.1546 C18H20N3O2- 1 310.1561 -4.78
  338.1864 C20H24N3O2- 1 338.1874 -2.88
  369.2284 C21H29N4O2- 1 369.2296 -3.31
  413.2181 C22H29N4O4- 1 413.2194 -3.26
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  84.0452 9552.8 2
  102.0557 17900.6 5
  111.056 15741.1 4
  113.0357 13756.1 3
  123.0566 16256.9 4
  141.0663 1299920.6 377
  153.1029 19598.8 5
  154.0615 25171.9 7
  167.0456 37488.1 10
  199.0871 8545 2
  246.1236 123700.6 35
  259.1078 49937.6 14
  271.144 967252.1 280
  310.1546 48750.2 14
  338.1864 12585.2 3
  369.2284 54491 15
  413.2181 3443522.2 999
//