ACCESSION: MSBNK-HBM4EU-HB003486
RECORD_TITLE: Malformin A1; 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 144

CH$NAME: Malformin A1
CH$NAME: Malformin A
CH$NAME: 4-butan-2-yl-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₃₉N₅O₅S₂
CH$EXACT_MASS: 529.23926
CH$SMILES: CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)NC2=O
CH$IUPAC: InChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)
CH$LINK: CAS 3022-92-2
CH$LINK: PUBCHEM CID:4005
CH$LINK: INCHIKEY RNCGDQLZIATDOU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3865
CH$LINK: COMPTOX DTXSID60911481

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 21.516 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$FOCUSED_ION: BASE_PEAK 588.2532
MS$FOCUSED_ION: PRECURSOR_M/Z 528.232
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8388116.305176
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$SPLASH: splash10-004i-0000490000-9dea609f2213e1a5ff2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.9902 C2O2- 1 55.9904 -4.03
  109.0405 C5H5N2O- 1 109.0407 -1.8
  141.0668 C6H9N2O2- 1 141.067 -1.19
  143.0288 C5H7N2OS- 1 143.0285 2.27
  155.0822 C7H11N2O2- 1 155.0826 -2.62
  350.2076 C18H28N3O4- 2 350.2085 -2.73
  367.2354 C18H31N4O4- 2 367.2351 0.89
  448.2595 C23H38N5S2- 2 448.2574 4.71
  451.2395 C22H35N4O4S- 1 451.2385 2.27
  460.2575 C23H34N5O5- 1 460.2565 2.17
  462.2734 C23H36N5O5- 1 462.2722 2.64
  494.245 C23H36N5O5S- 1 494.2443 1.58
  528.2321 C23H38N5O5S2- 1 528.232 0.27
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.9902 4821.4 12
  109.0405 3940.4 10
  141.0668 11646.1 30
  143.0288 12353.5 32
  155.0822 3634.4 9
  350.2076 3004.5 7
  367.2354 11089.6 29
  448.2595 2152.8 5
  451.2395 18941.2 50
  460.2575 15460.2 40
  462.2734 54008.5 142
  494.245 106149.5 281
  528.2321 377315.9 999
//