ACCESSION: MSBNK-HBM4EU-HB003489
RECORD_TITLE: Malformin A1; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0006-0921100000-96ca2f4e281adf1394f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0539 H10NS- 1 56.0539 -1.41
72.0042 C3H4S- 1 72.0039 3.59
72.0217 C3H4O2- 1 72.0217 0.45
90.9681 C2H3S2- 1 90.9682 -0.74
97.0408 C4H5N2O- 1 97.0407 0.79
100.0227 C4H6NS- 1 100.0226 0.6
109.0408 C5H5N2O- 1 109.0407 0.58
111.0565 C5H7N2O- 1 111.0564 0.81
126.0021 C5H4NOS- 1 126.0019 1.57
128.0172 C5H6NOS- 1 128.0176 -2.93
139.0512 C6H7N2O2- 1 139.0513 -0.54
139.0875 C7H11N2O- 1 139.0877 -1.7
141.067 C6H9N2O2- 2 141.067 0
143.0285 C5H7N2OS- 1 143.0285 0.46
155.0827 C7H11N2O2- 2 155.0826 0.43
165.104 C3H19NO4S- 2 165.104 -0.06
166.0986 C8H12N3O- 3 166.0986 0.1
167.0826 C8H11N2O2- 3 167.0826 -0.13
181.0981 C9H13N2O2- 3 181.0983 -0.76
184.1095 C2H20N2O5S- 2 184.1098 -2.08
185.0754 C8H13N2OS- 3 185.0754 -0.13
191.0826 C10H11N2O2- 3 191.0826 0.02
193.0979 C10H13N2O2- 3 193.0983 -2.02
201.0134 C4H11NO4S2- 3 201.0135 -0.62
205.0985 C11H13N2O2- 3 205.0983 1.1
207.1503 C12H19N2O- 3 207.1503 -0.05
208.1093 C10H14N3O2- 3 208.1092 0.63
210.0884 C9H12N3O3- 2 210.0884 -0.12
211.1451 C11H19N2O2- 3 211.1452 -0.42
212.1039 C9H14N3O3- 2 212.1041 -0.89
233.1659 C14H21N2O- 3 233.1659 -0.06
239.0864 C3H19N4O4S2- 4 239.0853 4.36
239.1129 C8H21N3OS2- 1 239.1132 -1
251.1149 C11H15N4O3- 2 251.115 -0.44
253.131 C11H17N4O3- 3 253.1306 1.64
254.1509 C12H20N3O3- 2 254.151 -0.47
285.1004 C16H15NO4- 2 285.1007 -1.06
306.2182 C9H32N5O4S- 4 306.218 0.48
367.2354 C18H31N4O4- 2 367.2351 0.97
417.2505 C22H33N4O4- 1 417.2507 -0.56
425.2232 C20H33N4O4S- 2 425.2228 0.93
436.2613 C18H38N5O5S- 1 436.2599 3.16
451.2394 C22H35N4O4S- 1 451.2385 2.14
460.2568 C23H34N5O5- 1 460.2565 0.65
462.2716 C23H36N5O5- 1 462.2722 -1.26
476.2365 C20H38N5O4S2- 1 476.2371 -1.24
494.2448 C23H36N5O5S- 1 494.2443 1.02
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
56.0539 4190.5 13
72.0042 2679.8 8
72.0217 2104.6 6
90.9681 6386.5 20
97.0408 19212.7 62
100.0227 45020.5 146
109.0408 58993.7 191
111.0565 16456.7 53
126.0021 82568.9 268
128.0172 7358.1 23
139.0512 15730.6 51
139.0875 12372.4 40
141.067 307698.1 999
143.0285 83828.6 272
155.0827 33315.4 108
165.104 4701.8 15
166.0986 1987.6 6
167.0826 19400.9 62
181.0981 40731.4 132
184.1095 15777.9 51
185.0754 25899 84
191.0826 10459.2 33
193.0979 7775.7 25
201.0134 2930 9
205.0985 8534.6 27
207.1503 4330.8 14
208.1093 26321.8 85
210.0884 40756.5 132
211.1451 23845.5 77
212.1039 10814.5 35
233.1659 25335.2 82
239.0864 4002.9 12
239.1129 2942.1 9
251.1149 9875.6 32
253.131 10968.3 35
254.1509 18288.8 59
285.1004 2370.1 7
306.2182 12976.7 42
367.2354 157613.8 511
417.2505 2447.8 7
425.2232 10834.1 35
436.2613 3190.3 10
451.2394 68635.6 222
460.2568 33707 109
462.2716 11291.4 36
476.2365 3048.4 9
494.2448 16453.9 53
//
