ACCESSION: MSBNK-Eawag-EQ324854
RECORD_TITLE: MCLY; LC-ESI-QFT; MS2; CE: 60%; 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 3248
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: MCLY
CH$NAME: Microcystin LY
CH$NAME: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C52H71N7O13
CH$EXACT_MASS: 1001.5110
CH$SMILES: COC(Cc1ccccc1)C(C)\C=C(C)\C=C/C2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C2C)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+
CH$LINK: PUBCHEM
CID:6440826
CH$LINK: INCHIKEY
SIGQAYSWORHPPH-GFXLLRAPSA-N
CH$LINK: CHEMSPIDER
4945072
AC$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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.715 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 1000.5037
MS$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: splash10-0059-1900000000-5000c3037825eeeb0599
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0249 C2H3N2O- 1 71.0251 -2.46
72.0455 C3H6NO- 1 72.0455 0.41
73.0296 C3H5O2- 1 73.0295 1.54
74.0249 C2H4NO2- 1 74.0248 1.67
82.0299 C4H4NO- 1 82.0298 0.94
82.0663 C5H8N- 1 82.0662 0.37
84.0455 C4H6NO- 1 84.0455 0.69
87.0565 C3H7N2O- 1 87.0564 1.66
88.0406 C3H6NO2- 1 88.0404 1.93
93.0346 C6H5O- 1 93.0346 -0.18
96.0455 C5H6NO- 1 96.0455 0.33
96.0818 C6H10N- 1 96.0819 -0.95
97.0408 C4H5N2O- 1 97.0407 0.45
98.0247 C4H4NO2- 1 98.0248 -1.02
98.0609 C5H8NO- 1 98.0611 -2.67
99.0199 C3H3N2O2- 1 99.02 -1.11
99.0564 C4H7N2O- 1 99.0564 0.19
108.0328 C5H4N2O- 1 108.0329 -0.79
109.0169 C5H3NO2- 1 109.0169 -0.37
109.0407 C5H5N2O- 1 109.0407 -0.29
110.0248 C5H4NO2- 1 110.0248 0.47
111.0201 C4H3N2O2- 1 111.02 0.73
111.0564 C5H7N2O- 1 111.0564 0.17
112.0403 C5H6NO2- 1 112.0404 -1.03
112.0765 C6H10NO- 1 112.0768 -2.68
113.0357 C4H5N2O2- 1 113.0357 0.27
117.0347 C8H5O- 1 117.0346 0.63
119.0502 C8H7O- 1 119.0502 -0.49
123.0565 C6H7N2O- 1 123.0564 0.65
124.0403 C6H6NO2- 1 124.0404 -0.62
125.0357 C5H5N2O2- 1 125.0357 0.48
125.0595 C5H7N3O- 1 125.0595 0.43
125.0715 C6H9N2O- 1 125.072 -4.41
127.0511 C5H7N2O2- 1 127.0513 -1.26
127.0875 C6H11N2O- 1 127.0877 -1.21
128.0353 C5H6NO3- 1 128.0353 -0.08
129.1033 C6H13N2O- 1 129.1033 -0.22
130.0873 C6H12NO2- 1 130.0874 -0.56
131.0864 C10H11- 1 131.0866 -1.36
134.0608 C8H8NO- 1 134.0611 -2.17
138.0433 C6H6N2O2- 1 138.0435 -1.06
138.055 C5H6N4O- 1 138.0547 2.12
139.0877 C7H11N2O- 1 139.0877 -0.04
141.0668 C6H9N2O2- 1 141.067 -0.89
145.0292 C9H5O2- 1 145.0295 -1.76
149.0354 C7H5N2O2- 1 149.0357 -1.62
149.0718 C8H9N2O- 1 149.072 -1.58
150.056 C8H8NO2- 1 150.0561 -0.66
153.0668 C7H9N2O2- 1 153.067 -0.87
153.1036 C8H13N2O- 1 153.1033 1.67
155.0823 C7H11N2O2- 1 155.0826 -2.02
155.1186 C8H15N2O- 1 155.119 -2.18
162.0557 C9H8NO2- 1 162.0561 -2.08
165.1028 C9H13N2O- 1 165.1033 -2.96
167.0822 C8H11N2O2- 1 167.0826 -2.51
169.1338 C7H15N5- 2 169.1333 3.24
180.1135 C7H12N6- 2 180.1129 3.54
181.0973 C7H11N5O- 1 181.0969 2.32
182.1291 C7H14N6- 2 182.1285 3.15
200.1395 C7H16N6O- 2 200.1391 1.87
208.1093 C10H14N3O2- 1 208.1092 0.57
265.1657 C12H25O6- 2 265.1657 0.03
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
71.0249 6102.7 15
72.0455 28761.6 74
73.0296 7546.4 19
74.0249 34689.2 89
82.0299 29170.2 75
82.0663 17151.5 44
84.0455 31361.6 80
87.0565 36238.9 93
88.0406 13579.4 34
93.0346 11280.6 29
96.0455 16387.1 42
96.0818 5706.9 14
97.0408 15186.9 39
98.0247 9893.2 25
98.0609 6957.4 17
99.0199 5807.5 14
99.0564 81818.6 210
108.0328 8848.2 22
109.0169 13417 34
109.0407 13910.2 35
110.0248 194468 500
110.0488 6071.9 15
111.0201 22128.9 56
111.0564 12142.5 31
112.0403 41776.3 107
112.0765 25059 64
113.0357 26299.4 67
117.0347 9950.9 25
119.0502 110255.7 283
123.0565 37991.9 97
124.0403 141085.6 363
125.0357 8234.4 21
125.0595 13573.1 34
125.0715 9370 24
127.0511 43218 111
127.0875 7093.6 18
128.0353 388251.8 999
129.1033 123075.3 316
130.0873 12748.9 32
131.0864 11677.6 30
134.0608 12744.8 32
138.0433 36301.7 93
138.055 9618.9 24
139.0877 65434.8 168
141.0668 10244.2 26
145.0292 28174.7 72
149.0354 8103 20
149.0718 7929.5 20
150.056 30409.2 78
153.0668 56854.2 146
153.1036 17973.6 46
155.0823 43006.2 110
155.1186 20771.4 53
162.0557 37551.3 96
165.0663 5812.1 14
165.1028 139050.4 357
167.0822 18540.6 47
169.1338 7021 18
180.1135 92977 239
181.0973 9974 25
182.1291 199324.7 512
200.1395 65434.4 168
208.1093 22549.1 58
265.1657 50843.4 130
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