ACCESSION: MSBNK-HBM4EU-HB003492
RECORD_TITLE: Malformin C; 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 145
CH$NAME: Malformin C
CH$NAME: Malformin B1b
CH$NAME: (1S,4S,7R,10S,13S)-4,7-bis(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H39N5O5S2
CH$EXACT_MASS: 529.23926
CH$SMILES: O=C1[C@H](CC(C)C)NC([C@@H](CC(C)C)NC([C@H](C(C)C)NC([C@@H]2NC([C@@H](CSSC2)N1)=O)=O)=O)=O
CH$IUPAC: InChI=1S/C23H39N5O5S2/c1-11(2)7-14-20(30)26-16-9-34-35-10-17(27-21(16)31)22(32)28-18(13(5)6)23(33)25-15(8-12(3)4)19(29)24-14/h11-18H,7-10H2,1-6H3,(H,24,29)(H,25,33)(H,26,30)(H,27,31)(H,28,32)/t14-,15+,16+,17+,18-/m0/s1
CH$LINK: CAS
59926-78-2
CH$LINK: PUBCHEM
CID:21635794
CH$LINK: INCHIKEY
TZODYIWCRGWHQB-TZNCUMHOSA-N
CH$LINK: CHEMSPIDER
10269547
CH$LINK: COMPTOX
DTXSID40894006
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.909 min
AC$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 588.2535
MS$FOCUSED_ION: PRECURSOR_M/Z 528.232
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6831499.900391
MS$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$SPLASH: splash10-004i-0100590000-3ad1b4befe2395aaab16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.9905 C2O2- 1 55.9904 2.92
97.0412 C4H5N2O- 1 97.0407 4.72
109.0411 C5H5N2O- 1 109.0407 3.31
141.067 C6H9N2O2- 2 141.067 0.54
143.0285 C5H7N2OS- 1 143.0285 0.14
155.0825 C7H11N2O2- 1 155.0826 -0.85
201.0554 C12H9O3- 2 201.0557 -1.44
251.116 C11H15N4O3- 2 251.115 3.99
350.2094 C18H28N3O4- 3 350.2085 2.41
367.2354 C18H31N4O4- 2 367.2351 0.97
419.2347 C18H35N4O5S- 2 419.2334 3.17
451.2383 C22H35N4O4S- 1 451.2385 -0.43
460.257 C23H34N5O5- 1 460.2565 0.91
462.2729 C23H36N5O5- 1 462.2722 1.45
494.245 C23H36N5O5S- 1 494.2443 1.58
528.2322 C23H38N5O5S2- 1 528.232 0.38
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
55.9905 3264.8 9
97.0412 3141.3 9
109.0411 8203.1 24
141.067 14621.8 43
143.0285 14578 42
155.0825 3627.6 10
201.0554 2954.4 8
251.116 2331.2 6
350.2094 3994.8 11
367.2354 14203.5 41
419.2347 2521.9 7
451.2383 15565 45
460.257 15840.8 46
462.2729 54855.1 161
494.245 100205.4 295
528.2322 338882.3 999
//
