ACCESSION: MSBNK-HBM4EU-HB003487
RECORD_TITLE: Malformin A1; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 21.516 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$SPLASH: splash10-01ox-0401920000-c9c466c8833eca6b3e55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0269 C3H4O- 1 56.0268 2.69
  71.9788 CN2S- 1 71.9788 0.06
  97.0409 C4H5N2O- 1 97.0407 1.34
  100.0229 C4H6NS- 1 100.0226 2.12
  109.0408 C5H5N2O- 1 109.0407 0.72
  111.0565 C5H7N2O- 1 111.0564 0.6
  126.0023 C5H4NOS- 1 126.0019 2.78
  139.052 C6H7N2O2- 2 139.0513 4.84
  139.0873 C7H11N2O- 1 139.0877 -3.01
  141.0671 C6H9N2O2- 2 141.067 0.97
  143.0286 C5H7N2OS- 1 143.0285 1.1
  155.0828 C7H11N2O2- 2 155.0826 1.02
  181.0975 C9H13N2O2- 3 181.0983 -3.96
  185.0757 C8H13N2OS- 4 185.0754 1.35
  210.0886 C9H12N3O3- 2 210.0884 0.9
  211.1455 C11H19N2O2- 3 211.1452 1.46
  212.1049 C9H14N3O3- 2 212.1041 4.07
  233.1658 C14H21N2O- 3 233.1659 -0.52
  251.116 C11H15N4O3- 2 251.115 4.05
  350.2088 C18H28N3O4- 2 350.2085 0.76
  367.2358 C20H33NO5- 3 367.2364 -1.77
  419.23 C22H35N4S2- 3 419.2309 -2.14
  425.2211 C20H33N4O4S- 2 425.2228 -4.02
  436.2589 C18H38N5O5S- 2 436.2599 -2.23
  448.2573 C23H38N5S2- 2 448.2574 -0.19
  451.2389 C22H35N4O4S- 1 451.2385 1.05
  460.2572 C23H34N5O5- 1 460.2565 1.38
  462.2731 C23H36N5O5- 1 462.2722 2.04
  494.2453 C23H36N5O5S- 1 494.2443 2.01
  528.2324 C23H38N5O5S2- 1 528.232 0.85
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  56.0269 2336.4 13
  71.9788 2147.6 12
  97.0409 13486.2 77
  100.0229 13772.6 78
  109.0408 18629.5 106
  111.0565 2874.1 16
  126.0023 9472.2 54
  139.052 2490.3 14
  139.0873 4312.2 24
  141.0671 96096.9 550
  143.0286 40973.7 234
  155.0828 15867.4 90
  181.0975 5465.7 31
  185.0757 3859.4 22
  210.0886 4494.2 25
  211.1455 2794.3 15
  212.1049 2582.1 14
  233.1658 7284.5 41
  251.116 4004.5 22
  350.2088 13408.8 76
  367.2358 72899.1 417
  419.23 10208.5 58
  425.2211 5205.1 29
  436.2589 7570.2 43
  448.2573 3700.8 21
  451.2389 91425.9 523
  460.2572 70444.1 403
  462.2731 93068.8 532
  494.2453 174473.9 999
  528.2324 135326.1 774
//