ACCESSION: MSBNK-HBM4EU-HB003976
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: 529.2393
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 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$CHROMATOGRAPHY: RETENTION_TIME 21.536 min
AC$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$SPLASH: splash10-001r-5390000000-c292ea13592789ade553
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0698 C5H9+ 1 69.0699 -1.75
72.0808 C4H10N+ 1 72.0808 0.31
72.2813 C3H36+ 1 72.2812 2.24
86.0964 C5H12N+ 1 86.0964 0.25
96.248 CH36OS+ 1 96.2481 -1.5
131.9937 C4H6NS2+ 1 131.9936 0.87
140.1434 C9H18N+ 2 140.1434 0.52
173.0733 C5H11N5S+ 1 173.073 1.87
175.0902 C7H15N2OS+ 2 175.09 1.25
183.1133 C9H15N2O2+ 2 183.1128 2.91
185.165 C10H21N2O+ 3 185.1648 1.06
199.1805 C11H23N2O+ 3 199.1805 -0.18
200.9903 C5H5N4OS2+ 2 200.9899 2.06
201.12 C5H21N4S2+ 2 201.1202 -1.24
205.0095 C6H9N2O2S2+ 2 205.01 -2.52
207.0635 CH13N5O5S+ 2 207.0632 1.5
231.0622 C3H13N5O5S+ 2 231.0632 -4.28
253.2269 C15H29N2O+ 3 253.2274 -2.32
259.0573 C10H15N2O2S2+ 2 259.0569 1.18
318.094 C12H20N3O3S2+ 4 318.0941 -0.33
332.1341 C13H24N4O2S2+ 4 332.1335 1.76
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
69.0698 3013.6 24
72.0808 21672.3 173
72.2813 3925.1 31
86.0964 67502.7 540
96.248 2729.1 21
131.9937 4728.4 37
140.1434 5203.9 41
173.0733 1927 15
175.0902 9169.1 73
183.1133 5561.4 44
185.165 23928.5 191
199.1805 13260.5 106
200.9903 2324.3 18
201.12 3596.2 28
205.0095 8923.6 71
207.0635 2379.7 19
231.0622 124845.4 999
253.2269 2653.7 21
259.0573 6922.2 55
318.094 3934.6 31
332.1341 1952.9 15
//
