ACCESSION: MSBNK-HBM4EU-HB003977
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: 529.2393
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 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$CHROMATOGRAPHY: RETENTION_TIME 21.536 min
AC$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$SPLASH: splash10-001r-9280000000-d055221aa7481725ece7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0698 C5H9+ 1 69.0699 -0.42
72.0808 C4H10N+ 1 72.0808 0.53
72.2809 C3H36+ 1 72.2812 -3.89
86.0964 C5H12N+ 1 86.0964 -0.1
131.9935 C4H6NS2+ 1 131.9936 -1.21
140.1429 C9H18N+ 2 140.1434 -3.29
175.0902 C7H15N2OS+ 2 175.09 1.25
183.112 C9H15N2O2+ 3 183.1128 -4.26
185.1642 C10H21N2O+ 3 185.1648 -3.31
190.1762 C5H24N3O4+ 1 190.1761 0.15
205.0098 C6H9N2O2S2+ 2 205.01 -1.11
231.0621 C3H13N5O5S+ 2 231.0632 -4.55
332.1321 C13H24N4O2S2+ 3 332.1335 -4.3
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
69.0698 2880.6 39
72.0808 24627.1 337
72.2809 5906.4 80
86.0964 54811.3 750
131.9935 8951.5 122
140.1429 3635.4 49
175.0902 5108.8 69
183.112 3390.5 46
185.1642 3680.7 50
190.1762 1727.6 23
205.0098 7637 104
231.0621 72984.9 999
332.1321 1902.9 26
//
