ACCESSION: MSBNK-Eawag-EQ324855
RECORD_TITLE: MCLY; LC-ESI-QFT; MS2; CE: 75%; 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)
COMMENT: EQ cyanopeptide spectra replaced with more comprehensive acquisition.
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 75 % (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: splash10-02e9-2900000000-fbb71fab2ec35a4c7fe0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.025 C2H3N2O- 1 71.0251 -1.82
72.009 C2H2NO2- 1 72.0091 -1.48
72.0456 C3H6NO- 1 72.0455 1.26
73.0294 C3H5O2- 1 73.0295 -1.9
74.0249 C2H4NO2- 1 74.0248 1.46
80.0506 C5H6N- 1 80.0506 0.91
82.03 C4H4NO- 1 82.0298 2.52
82.0663 C5H8N- 1 82.0662 0.46
84.0457 C4H6NO- 1 84.0455 2.6
87.0564 C3H7N2O- 1 87.0564 0.52
93.0345 C6H5O- 1 93.0346 -0.42
94.0663 C6H8N- 1 94.0662 1.04
95.025 C4H3N2O- 1 95.0251 -1.36
96.0455 C5H6NO- 1 96.0455 -0.07
96.082 C6H10N- 1 96.0819 0.96
97.0405 C4H5N2O- 1 97.0407 -2.07
99.0568 C4H7N2O- 1 99.0564 3.96
108.0328 C5H4N2O- 1 108.0329 -0.57
109.0168 C5H3NO2- 1 109.0169 -0.86
109.0406 C5H5N2O- 1 109.0407 -0.85
110.0248 C5H4NO2- 1 110.0248 -0.01
111.0198 C4H3N2O2- 1 111.02 -1.67
111.0567 C5H7N2O- 1 111.0564 2.85
112.0404 C5H6NO2- 1 112.0404 -0.15
112.0767 C6H10NO- 1 112.0768 -0.43
113.0355 C4H5N2O2- 1 113.0357 -1.08
117.0347 C8H5O- 1 117.0346 0.82
119.0503 C8H7O- 1 119.0502 0.21
120.046 C7H6NO- 1 120.0455 4
122.0486 C6H6N2O- 1 122.0486 0.32
123.033 C6H5NO2- 1 123.0326 3.12
123.0437 C5H5N3O- 1 123.0438 -0.75
123.0565 C6H7N2O- 1 123.0564 0.78
124.0403 C6H6NO2- 1 124.0404 -0.62
125.0593 C5H7N3O- 1 125.0595 -1.15
125.0719 C6H9N2O- 1 125.072 -0.75
127.0515 C5H7N2O2- 1 127.0513 1.32
128.0353 C5H6NO3- 1 128.0353 -0.2
129.1032 C6H13N2O- 1 129.1033 -1.29
134.0611 C8H8NO- 1 134.0611 -0.58
138.0432 C6H6N2O2- 1 138.0435 -2.27
138.0549 C5H6N4O- 1 138.0547 1.46
139.0875 C7H11N2O- 1 139.0877 -1.02
144.0454 C9H6NO- 1 144.0455 -0.62
145.0293 C9H5O2- 1 145.0295 -1.55
150.0559 C8H8NO2- 1 150.0561 -1.07
153.0673 C7H9N2O2- 1 153.067 2.32
153.1028 C8H13N2O- 1 153.1033 -3.61
155.1183 C8H15N2O- 2 155.119 -4.15
165.103 C9H13N2O- 1 165.1033 -1.94
180.1137 C9H14N3O- 2 180.1142 -3.15
182.1291 C7H14N6- 2 182.1285 2.81
200.1401 C9H18N3O2- 2 200.1405 -1.94
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
71.025 6148.7 46
72.009 5706.3 43
72.0456 23737.4 180
73.0294 5651.8 42
74.0249 29353.7 223
80.0506 10655.4 80
82.03 25455.5 193
82.0663 29460.5 223
84.0457 23898.6 181
87.0564 28910.4 219
93.0345 15086.5 114
94.0663 6178.9 46
95.025 8343.2 63
96.0455 17533.6 133
96.082 4859.7 36
97.0405 10107.5 76
99.0568 25384.1 192
108.0328 10682.2 81
109.0168 11935.1 90
109.0406 21277.7 161
110.0248 131492.9 999
111.0198 12945.6 98
111.0567 8851.5 67
112.0404 18221.1 138
112.0767 23016.6 174
113.0355 17377.3 132
117.0347 19729.2 149
119.0503 112713.2 856
120.046 7175.2 54
122.0486 6999.2 53
123.033 9336.9 70
123.0437 9196.3 69
123.0565 15749.7 119
124.0403 63669.9 483
125.0593 19422.6 147
125.0719 5015.7 38
127.0515 32047.6 243
128.0353 111754.6 849
129.1032 51936.4 394
134.0611 9884.2 75
138.0432 17889.8 135
138.0549 6731.6 51
139.0875 39268.9 298
144.0454 5112.1 38
145.0293 16672.7 126
150.0559 17028.5 129
153.0673 6548.9 49
153.1028 11386.6 86
155.1183 9892.3 75
165.103 39201.2 297
180.1137 16922 128
182.1291 83093.4 631
200.1401 7776.8 59
//
