ACCESSION: MSBNK-HBM4EU-HB003974
RECORD_TITLE: Malformin A1; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-014i-0222930000-3a9840fbf1d5fea7c97b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0807 C4H10N+ 1 72.0808 -1.06
86.0964 C5H12N+ 1 86.0964 -0.64
185.1654 C4H27NO4S+ 2 185.1655 -0.7
190.1761 C5H24N3O4+ 1 190.1761 -0.25
199.1804 C11H23N2O+ 3 199.1805 -0.64
200.9897 C5H5N4OS2+ 1 200.9899 -1.28
201.1183 C10H19NOS+ 3 201.1182 0.73
201.1691 C8H25O5+ 2 201.1697 -2.81
227.1755 C12H23N2O2+ 3 227.1754 0.63
231.0639 C3H13N5O5S+ 2 231.0632 3.24
259.0565 C10H15N2O2S2+ 3 259.0569 -1.76
318.0938 C12H20N3O3S2+ 3 318.0941 -0.91
372.141 C16H26N3O3S2+ 4 372.141 -0.05
389.1674 C16H29N4O3S2+ 5 389.1676 -0.28
417.1622 C17H29N4O4S2+ 4 417.1625 -0.65
431.1767 C18H31N4O4S2+ 3 431.1781 -3.22
457.2291 C21H37N4O3S2+ 1 457.2302 -2.36
485.2247 C22H37N4O4S2+ 1 485.2251 -0.68
502.2522 C22H40N5O4S2+ 1 502.2516 1.07
530.2459 C23H40N5O5S2+ 1 530.2465 -1.26
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
72.0807 3297.2 21
86.0964 13056.4 85
185.1654 10157.4 66
190.1761 1884.6 12
199.1804 46735.5 306
200.9897 2659.1 17
201.1183 2904.9 19
201.1691 2338.6 15
227.1755 30955.6 202
231.0639 4227 27
259.0565 14304.5 93
318.0938 4374.9 28
372.141 40254.1 263
389.1674 8813.7 57
417.1622 152383.1 999
431.1767 6507.6 42
457.2291 6274.9 41
485.2247 54596.6 357
502.2522 28799.5 188
530.2459 54300.8 355
//
