ACCESSION: MSBNK-HBM4EU-HB003488
RECORD_TITLE: Malformin A1; LC-ESI-ITFT; MS2; CE: 50%; 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 50 % (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$SPLASH: splash10-0006-0922500000-1e577e8ea9839e0e292b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.9905 C2O2- 1 55.9904 2.1
71.9791 CN2S- 1 71.9788 4.2
72.0041 C3H4S- 1 72.0039 3.17
72.0217 C3H4O2- 1 72.0217 0.24
90.9683 C2H3S2- 1 90.9682 1.02
97.0409 C4H5N2O- 1 97.0407 1.27
100.0228 C4H6NS- 1 100.0226 1.44
109.0409 C5H5N2O- 1 109.0407 1.63
111.0565 C5H7N2O- 1 111.0564 1.43
126.0022 C5H4NOS- 1 126.0019 2.6
128.0175 C5H6NOS- 1 128.0176 -0.79
139.0516 C6H7N2O2- 2 139.0513 1.87
139.0876 C7H11N2O- 1 139.0877 -0.27
141.0671 C6H9N2O2- 2 141.067 0.86
143.0286 C5H7N2OS- 1 143.0285 0.88
155.0826 C7H11N2O2- 2 155.0826 0.24
165.1039 C3H19NO4S- 2 165.104 -0.7
167.0829 C8H11N2O2- 2 167.0826 1.88
181.0985 C9H13N2O2- 2 181.0983 1.52
184.1101 C2H20N2O5S- 2 184.1098 1.56
185.0757 C8H13N2OS- 4 185.0754 1.43
191.0828 C10H11N2O2- 3 191.0826 0.9
193.0991 C10H13N2O2- 2 193.0983 4.15
201.0137 C4H11NO4S2- 3 201.0135 0.98
205.0981 C11H13N2O2- 3 205.0983 -0.76
207.1502 C12H19N2O- 3 207.1503 -0.57
208.1094 C10H14N3O2- 3 208.1092 1.07
210.0884 C9H12N3O3- 2 210.0884 0.03
212.1041 C9H14N3O3- 2 212.1041 0.26
233.1661 C14H21N2O- 3 233.1659 0.72
239.0847 C3H19N4O4S2- 2 239.0853 -2.59
239.1141 C8H21N3OS2- 3 239.1132 3.92
251.1143 C11H15N4O3- 3 251.115 -2.57
253.1306 C11H17N4O3- 2 253.1306 -0.17
254.1511 C12H20N3O3- 2 254.151 0.19
285.101 C16H15NO4- 2 285.1007 1.29
306.2176 C9H32N5O4S- 3 306.218 -1.31
350.2088 C18H28N3O4- 2 350.2085 0.67
367.2358 C20H33NO5- 3 367.2364 -1.6
417.2496 C22H33N4O4- 1 417.2507 -2.75
419.2323 C22H35N4S2- 2 419.2309 3.32
425.2248 C20H33N4O4S- 4 425.2228 4.74
436.2578 C18H38N5O5S- 3 436.2599 -4.96
451.239 C22H35N4O4S- 1 451.2385 1.26
460.2571 C23H34N5O5- 1 460.2565 1.24
462.2725 C23H36N5O5- 1 462.2722 0.66
476.237 C20H38N5O4S2- 1 476.2371 -0.09
494.2453 C23H36N5O5S- 1 494.2443 2.07
528.2315 C23H38N5O5S2- 1 528.232 -0.89
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
55.9905 3128.8 13
71.9791 3391.9 14
72.0041 3412.9 14
72.0217 2434.9 10
90.9683 4033.6 17
97.0409 11772.8 50
100.0228 36882.3 157
109.0409 39748.8 169
111.0565 11433.6 48
126.0022 39384.2 167
128.0175 4055.9 17
139.0516 8352.5 35
139.0876 6493.2 27
141.0671 234337.5 999
143.0286 83950.3 357
155.0826 21485.9 91
165.1039 2820 12
167.0829 8994.7 38
181.0985 22374.6 95
184.1101 2312 9
185.0757 16102.3 68
191.0828 8245.5 35
193.0991 4542.8 19
201.0137 3801.1 16
205.0981 6198.4 26
207.1502 2343 9
208.1094 17437.5 74
210.0884 23480.9 100
212.1041 9449.5 40
233.1661 21517.5 91
239.0847 2077.2 8
239.1141 2331.1 9
251.1143 8274.9 35
253.1306 14956 63
254.1511 10730.5 45
285.101 4365.2 18
306.2176 8091.1 34
350.2088 8964 38
367.2358 135923 579
417.2496 6458.5 27
419.2323 7978.4 34
425.2248 9687.7 41
436.2578 8722.4 37
451.239 112950.8 481
460.2571 70213.9 299
462.2725 52860.9 225
476.237 4865.4 20
494.2453 79458.8 338
528.2315 21137.8 90
//
