ACCESSION: MSBNK-Eawag-EQ324752
RECORD_TITLE: MCLF; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]-
DATE: 2020.02.03
AUTHORS: E. Janssen [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3247
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: MCLF
CH$NAME: Microcystin LF
CH$NAME: 15-benzyl-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C52H71N7O12
CH$EXACT_MASS: 985.5161
CH$SMILES: COC(Cc1ccccc1)C(C)/C=C(C)/C=C/C2NC(=O)C(Cc3ccccc3)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C2C)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+
CH$LINK: PUBCHEM
CID:6442256
CH$LINK: INCHIKEY
FEVBMCJUKWWWBT-BNIOFCGNSA-N
CH$LINK: CHEMSPIDER
4946344
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.295 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 190.9277
MS$FOCUSED_ION: PRECURSOR_M/Z 984.5088
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.1
PK$SPLASH: splash10-016r-0940000004-475d0554d72179e8e2ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0294 C3H5O2- 1 73.0295 -2.01
84.0453 C4H6NO- 1 84.0455 -2.67
100.0403 C4H6NO2- 1 100.0404 -1.18
110.0248 C5H4NO2- 1 110.0248 0.68
112.0404 C5H6NO2- 1 112.0404 0.06
124.0404 C6H6NO2- 1 124.0404 0.3
127.0512 C5H7N2O2- 1 127.0513 -1.14
128.0354 C5H6NO3- 1 128.0353 0.28
129.1036 C6H13N2O- 1 129.1033 1.67
131.0866 C10H11- 1 131.0866 -0.32
139.0878 C7H11N2O- 1 139.0877 0.62
153.0668 C7H9N2O2- 1 153.067 -0.67
155.0829 C7H11N2O2- 1 155.0826 2.21
165.1027 C9H13N2O- 2 165.1033 -3.79
167.0825 C8H11N2O2- 1 167.0826 -0.5
170.0938 C7H12N3O2- 1 170.0935 1.63
171.078 C7H11N2O3- 1 171.0775 2.94
181.0616 C8H9N2O3- 1 181.0619 -1.33
182.1296 C9H16N3O- 1 182.1299 -1.38
184.0615 C8H10NO4- 1 184.0615 -0.27
198.0886 C8H12N3O3- 1 198.0884 0.72
198.1245 C9H16N3O2- 1 198.1248 -1.64
200.1396 C7H16N6O- 2 200.1391 2.33
205.0968 C9H11N5O- 1 205.0969 -0.5
211.0718 C9H11N2O4- 2 211.0724 -3.16
212.1393 C8H16N6O- 1 212.1391 0.72
213.1037 H21O12- 2 213.1038 -0.47
214.087 C13H12NO2- 2 214.0874 -1.41
226.1188 C8H14N6O2- 2 226.1184 2.01
240.1345 C9H16N6O2- 2 240.134 2
257.0932 C14H13N2O3- 2 257.0932 0.16
265.1656 C11H19N7O- 3 265.1657 -0.18
283.1762 C11H21N7O2- 4 283.1762 -0.16
311.1718 C13H27O8- 3 311.1711 2.07
313.1815 C6H27N5O9- 3 313.1814 0.21
325.1898 C3H29N6O11- 4 325.19 -0.52
384.2339 C13H32N6O7- 4 384.2338 0.31
394.2115 C6H32N7O12- 4 394.2114 0.02
403.2403 C12H33N7O8- 4 403.2396 1.59
412.2208 C18H30N5O6- 5 412.2202 1.57
424.2139 C26H26N5O- 5 424.2143 -0.85
445.2495 C28H33N2O3- 5 445.2497 -0.38
570.2983 C35H36N7O- 6 570.2987 -0.75
571.2823 C20H41N7O12- 5 571.2819 0.69
682.3155 C42H42N4O5- 7 682.3161 -0.81
699.3411 C41H49NO9- 8 699.3413 -0.32
708.4 C41H52N6O5- 7 708.4005 -0.62
725.4248 C38H57N6O8- 9 725.4243 0.61
764.3694 C46H48N6O5- 7 764.3692 0.31
765.3521 C45H51NO10- 6 765.3518 0.38
865.4522 C50H63N3O10- 5 865.4519 0.33
966.4995 C52H68N7O11- 1 966.4982 1.29
984.5069 C52H70N7O12- 1 984.5088 -1.91
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
73.0294 5014.7 5
84.0453 10010.6 10
100.0403 18381.8 19
110.0248 218699.6 227
112.0404 30338.6 31
124.0404 48466.1 50
127.0512 36885.9 38
128.0354 959202.1 999
129.1036 22833.7 23
131.0866 8520.4 8
139.0878 16581.8 17
153.0668 48601.8 50
155.0829 23826.2 24
165.1027 34304.1 35
167.0825 14151.5 14
170.0938 21857.2 22
171.078 7570.4 7
181.0616 17048.1 17
182.1296 23531.1 24
184.0615 28440.5 29
198.0886 8719.1 9
198.1245 8260.2 8
200.1396 82971.4 86
205.0968 8504.6 8
211.0718 30105.9 31
212.1393 11323 11
213.1037 5454.3 5
214.087 9253.2 9
226.1188 37696.2 39
240.1345 40885.2 42
257.0932 12476 12
265.1656 240922.4 250
283.1762 380945.2 396
311.1718 101048.9 105
313.1815 28674.1 29
325.1898 6280.3 6
384.2339 11591.8 12
394.2115 14843 15
403.2403 8651.9 9
412.2208 81601.5 84
424.2139 22169 23
445.2495 6431.9 6
570.2983 11823.4 12
571.2823 141731.6 147
682.3155 21400.4 22
699.3411 13776.2 14
708.4 39613.2 41
725.4248 18581.8 19
764.3694 35125.8 36
765.3521 60770 63
865.4522 10972.8 11
966.4995 726068.8 756
984.5069 50346.7 52
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