ACCESSION: MSBNK-HBM4EU-HB003972
RECORD_TITLE: Malformin A1; LC-ESI-ITFT; MS2; CE: 15%; 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: 529.2393
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (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$CHROMATOGRAPHY: RETENTION_TIME 21.536 min
AC$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 530.2473
MS$FOCUSED_ION: PRECURSOR_M/Z 530.2465
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8766828.852051
MS$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$SPLASH: splash10-0fek-4978000000-31912c2c04d0e513382c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0808 C4H10N+ 1 72.0808 0.21
72.2812 C3H36+ 1 72.2812 0.23
86.0965 C5H12N+ 1 86.0964 0.43
96.2768 H36N2O2+ 1 96.2771 -3.64
175.0899 C7H15N2OS+ 2 175.09 -0.23
183.1128 C9H15N2O2+ 3 183.1128 -0.09
185.1652 C4H27NO4S+ 2 185.1655 -1.6
199.1808 C11H23N2O+ 3 199.1805 1.58
201.1205 C5H21N4S2+ 1 201.1202 1.42
205.0102 C6H9N2O2S2+ 2 205.01 0.9
207.0625 CH13N5O5S+ 2 207.0632 -3.29
213.1601 C5H27NO5S+ 3 213.1604 -1.48
227.1757 C12H23N2O2+ 3 227.1754 1.43
231.0625 C3H13N5O5S+ 2 231.0632 -3.03
253.2287 C15H29N2O+ 3 253.2274 4.97
304.0789 C19H14NOS+ 5 304.0791 -0.4
372.1415 C16H26N3O3S2+ 4 372.141 1.26
389.1677 C16H29N4O3S2+ 4 389.1676 0.27
431.1788 C18H31N4O4S2+ 3 431.1781 1.46
457.23 C21H37N4O3S2+ 3 457.2302 -0.3
485.2244 C22H37N4O4S2+ 1 485.2251 -1.37
502.2527 C22H40N5O4S2+ 1 502.2516 2.16
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
72.0808 23886.9 164
72.2812 4361.4 30
86.0965 75819.4 522
96.2768 2663.9 18
175.0899 2585.5 17
183.1128 2416 16
185.1652 56097.1 386
199.1808 145053.8 999
201.1205 3779.4 26
205.0102 4265.6 29
207.0625 3452 23
213.1601 34475.3 237
227.1757 33298.6 229
231.0625 94202.6 648
253.2287 8895.2 61
304.0789 114848.4 790
372.1415 75863.1 522
389.1677 13763.5 94
431.1788 3015.6 20
457.23 4930.1 33
485.2244 9876.4 68
502.2527 10235.5 70
//
