ACCESSION: MSBNK-HBM4EU-HB003494
RECORD_TITLE: Malformin C; LC-ESI-ITFT; MS2; CE: 50%; 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 50 % (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$SPLASH: splash10-0006-0922400000-56e0c44844b4241ebfd6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
90.9682 C2H3S2- 1 90.9682 0.77
97.041 C4H5N2O- 1 97.0407 2.37
100.0227 C4H6NS- 1 100.0226 0.45
109.0409 C5H5N2O- 1 109.0407 1.7
111.0567 C5H7N2O- 1 111.0564 2.67
113.0352 C4H5N2O2- 1 113.0357 -3.82
126.0023 C5H4NOS- 1 126.0019 2.84
128.0181 C5H6NOS- 1 128.0176 4.58
139.0512 C6H7N2O2- 1 139.0513 -0.76
139.088 C7H11N2O- 2 139.0877 2.36
141.0671 C6H9N2O2- 2 141.067 1.19
143.0286 C5H7N2OS- 1 143.0285 1.2
155.0829 C7H11N2O2- 2 155.0826 1.91
156.0492 C7H10NOS- 2 156.0489 2.14
167.083 C8H11N2O2- 2 167.0826 2.43
181.0986 C9H13N2O2- 2 181.0983 1.77
191.0829 C10H11N2O2- 2 191.0826 1.77
198.1243 CH20N5O4S- 2 198.1241 0.82
201.0523 C8H13N2S2- 2 201.0526 -1.47
205.0991 C5H19NO5S- 2 205.0989 0.56
208.1096 C10H14N3O2- 3 208.1092 2.1
210.0884 C9H12N3O3- 2 210.0884 0.1
210.1257 C12H18O3- 3 210.1261 -1.9
211.1453 C11H19N2O2- 3 211.1452 0.31
225.1608 C12H21N2O2- 3 225.1609 -0.08
233.1663 C8H27NO4S- 3 233.1666 -1.19
234.0885 C11H12N3O3- 2 234.0884 0.51
239.0845 C3H19N4O4S2- 2 239.0853 -3.29
239.1155 C10H15N4O3- 3 239.115 2.21
242.0972 C10H16N3O2S- 5 242.0969 1.15
251.1149 C11H15N4O3- 2 251.115 -0.08
253.1308 C11H17N4O3- 3 253.1306 0.73
254.1512 C12H20N3O3- 3 254.151 0.67
268.167 C13H22N3O3- 3 268.1667 1.22
306.2186 C17H28N3O2- 4 306.2187 -0.25
326.1546 C23H20NO- 5 326.155 -1.43
350.208 C18H28N3O4- 2 350.2085 -1.51
367.2357 C18H31N4O4- 3 367.2351 1.8
405.2505 C21H33N4O4- 2 405.2507 -0.58
419.2333 C18H35N4O5S- 1 419.2334 -0.25
425.2227 C22H35NO5S- 2 425.2241 -3.37
436.2597 C18H38N5O5S- 1 436.2599 -0.41
451.2395 C22H35N4O4S- 1 451.2385 2.34
460.2573 C23H34N5O5- 1 460.2565 1.58
462.273 C23H36N5O5- 1 462.2722 1.71
476.2368 C20H38N5O4S2- 1 476.2371 -0.54
494.2453 C23H36N5O5S- 1 494.2443 2.14
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
90.9682 3171 11
97.041 17447.7 64
100.0227 25632.2 95
109.0409 49706.7 184
111.0567 11331.9 42
113.0352 2111.8 7
126.0023 38450.7 142
128.0181 3069.2 11
139.0512 6552.6 24
139.088 8583.4 31
141.0671 269465.2 999
143.0286 93354 346
155.0829 20530.3 76
156.0492 2480.4 9
167.083 6711 24
181.0986 33754.2 125
191.0829 8289.9 30
198.1243 2505.4 9
201.0523 3700 13
205.0991 4262.6 15
208.1096 19316.4 71
210.0884 27379.3 101
210.1257 2492.3 9
211.1453 8558.4 31
225.1608 4389.6 16
233.1663 14599.6 54
234.0885 3184.3 11
239.0845 3479.9 12
239.1155 2924.4 10
242.0972 5815.3 21
251.1149 8614.1 31
253.1308 13451.1 49
254.1512 9598.9 35
268.167 8209.1 30
306.2186 7949.9 29
326.1546 15376.1 57
350.208 12903.6 47
367.2357 142600.2 528
405.2505 2419.7 8
419.2333 8340.2 30
425.2227 7565 28
436.2597 7837.4 29
451.2395 89826.4 333
460.2573 52045.4 192
462.273 57708.4 213
476.2368 4250.2 15
494.2453 75923.8 281
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