ACCESSION: MSBNK-HBM4EU-HB003495
RECORD_TITLE: Malformin C; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 21.909 min
AC$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$SPLASH: splash10-0006-0921100000-7cec6df7e78a06ab987e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
90.9685 C2H3S2- 1 90.9682 4.12
97.0409 C4H5N2O- 1 97.0407 1.42
100.0226 C4H6NS- 1 100.0226 -0.09
109.0408 C5H5N2O- 1 109.0407 0.86
111.0565 C5H7N2O- 1 111.0564 1.02
113.0358 C4H5N2O2- 1 113.0357 1.58
126.0022 C5H4NOS- 1 126.0019 2.23
128.018 C5H6NOS- 1 128.0176 3.27
139.0511 C6H7N2O2- 1 139.0513 -1.53
139.088 C7H11N2O- 2 139.0877 2.14
141.067 C6H9N2O2- 2 141.067 0.11
143.0285 C5H7N2OS- 1 143.0285 0.24
155.0826 C7H11N2O2- 2 155.0826 0.14
156.0482 C7H10NOS- 2 156.0489 -4.41
167.0824 C8H11N2O2- 2 167.0826 -0.95
181.0982 C9H13N2O2- 3 181.0983 -0.25
185.0754 C8H13N2OS- 3 185.0754 -0.3
191.0827 C10H11N2O2- 3 191.0826 0.58
198.1244 CH20N5O4S- 2 198.1241 1.44
205.0987 C5H19NO5S- 2 205.0989 -1.37
208.1092 C10H14N3O2- 3 208.1092 0.12
210.0883 C9H12N3O3- 2 210.0884 -0.48
210.1269 C12H18O3- 1 210.1261 3.84
211.1451 C11H19N2O2- 3 211.1452 -0.56
225.1606 C12H21N2O2- 3 225.1609 -0.96
234.0883 C11H12N3O3- 2 234.0884 -0.66
239.086 C3H19N4O4S2- 4 239.0853 2.64
239.1153 C10H15N4O3- 3 239.115 1.45
242.097 C10H16N3O2S- 5 242.0969 0.58
251.1142 C11H15N4O3- 3 251.115 -2.88
254.1516 C12H20N3O3- 3 254.151 2.41
268.1673 C13H22N3O3- 3 268.1667 2.24
326.1547 C23H20NO- 5 326.155 -1.06
350.2071 C18H28N3O4- 3 350.2085 -4.12
367.2354 C18H31N4O4- 2 367.2351 0.81
405.2508 C21H33N4O4- 2 405.2507 0.25
417.2513 C22H33N4O4- 1 417.2507 1.42
425.2227 C22H35NO5S- 2 425.2241 -3.45
436.2591 C18H38N5O5S- 2 436.2599 -1.88
451.2386 C22H35N4O4S- 1 451.2385 0.24
460.2551 C23H34N5O5- 1 460.2565 -3.2
462.2732 C23H36N5O5- 1 462.2722 2.11
476.2385 C20H38N5O4S2- 1 476.2371 3.05
494.2429 C23H36N5O5S- 1 494.2443 -2.68
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
90.9685 4220.7 13
97.0409 19831.5 64
100.0226 37953.8 122
109.0408 52577 170
111.0565 19059.4 61
113.0358 2640.9 8
126.0022 63650.4 206
128.018 6065.3 19
139.0511 6981.7 22
139.088 14023.5 45
141.067 308339 999
143.0285 98634.6 319
155.0826 33356 108
156.0482 3454.4 11
167.0824 20166.9 65
181.0982 43602.4 141
185.0754 27060.1 87
191.0827 10384.2 33
198.1244 2913.8 9
205.0987 5714.6 18
208.1092 28897.4 93
210.0883 50018.9 162
210.1269 2997.6 9
211.1451 18049.4 58
225.1606 7355.9 23
234.0883 3575 11
239.086 3305.1 10
239.1153 2816.4 9
242.097 8251.1 26
251.1142 7109.4 23
254.1516 17852.7 57
268.1673 11373.4 36
326.1547 14313.1 46
350.2071 2842.9 9
367.2354 135239.7 438
405.2508 2402.1 7
417.2513 4813.3 15
425.2227 10794.2 34
436.2591 2965.6 9
451.2386 50921.8 164
460.2551 27441.6 88
462.2732 13410.9 43
476.2385 2603 8
494.2429 16493.9 53
//
