ACCESSION: MSBNK-HBM4EU-HB003975
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: 529.2393
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 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$CHROMATOGRAPHY: RETENTION_TIME 21.536 min
AC$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$SPLASH: splash10-001r-5492000000-2e4ad44b6e46b0cc401e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0808 C4H10N+ 1 72.0808 -0.22
86.0964 C5H12N+ 1 86.0964 -0.19
96.248 CH36OS+ 1 96.2481 -1.34
140.144 C9H18N+ 2 140.1434 4.44
173.0731 C5H11N5S+ 1 173.073 0.99
175.0899 C7H15N2OS+ 2 175.09 -0.58
183.1128 C9H15N2O2+ 3 183.1128 -0.09
185.1651 C10H21N2O+ 3 185.1648 1.39
199.1807 C11H23N2O+ 3 199.1805 0.82
201.1185 C10H19NOS+ 4 201.1182 1.34
205.0104 C6H9N2O2S2+ 2 205.01 2.02
213.1601 C5H27NO5S+ 3 213.1604 -1.55
231.0622 C3H13N5O5S+ 2 231.0632 -4.35
253.2279 C15H29N2O+ 3 253.2274 1.72
259.0572 C10H15N2O2S2+ 2 259.0569 0.83
304.0788 C19H14NOS+ 5 304.0791 -0.9
318.0944 C12H20N3O3S2+ 5 318.0941 0.92
372.1414 C16H26N3O3S2+ 4 372.141 1.18
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
72.0808 31874.3 222
86.0964 85436.1 595
96.248 3467.6 24
140.144 3572.6 24
173.0731 2317.9 16
175.0899 5810.4 40
183.1128 4488.3 31
185.1651 42626.2 297
199.1807 57893 403
201.1185 3867.6 26
205.0104 8135.9 56
213.1601 13518.8 94
231.0622 143293.1 999
253.2279 5959.6 41
259.0572 35714 248
304.0788 25218.7 175
318.0944 16011.6 111
372.1414 7738.4 53
//
