ACCESSION: MSBNK-Eawag-EQ324957
RECORD_TITLE: MCLW; LC-ESI-QFT; MS2; CE: 120%; 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 3249
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: MCLW
CH$NAME: Microcystin LW
CH$NAME: (5R,8S,11R,12S,15S,18S,19S,22R)-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C54H72N8O12
CH$EXACT_MASS: 1024.5270
CH$SMILES: CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1
CH$LINK: CAS
157622-02-1
CH$LINK: CHEBI
133298
CH$LINK: PUBCHEM
CID:16760564
CH$LINK: INCHIKEY
CJIASZBWXIFQMU-LNXRSHCCSA-N
CH$LINK: CHEMSPIDER
21395874
AC$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 120 % (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$CHROMATOGRAPHY: RETENTION_TIME 11.783 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 1023.5204
MS$FOCUSED_ION: PRECURSOR_M/Z 1023.5197
MS$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: splash10-0bu0-4900000000-feb9f7b9a9352fb19edc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.025 C2H3N2O- 1 71.0251 -0.53
72.0454 C3H6NO- 1 72.0455 -0.97
73.0294 C3H5O2- 1 73.0295 -0.75
73.0407 C2H5N2O- 1 73.0407 -0.38
74.0249 C2H4NO2- 1 74.0248 1.67
80.0507 C5H6N- 1 80.0506 1.1
81.022 C4H3NO- 1 81.022 -0.05
82.0173 C3H2N2O- 1 82.0173 0.05
82.03 C4H4NO- 1 82.0298 1.41
82.0662 C5H8N- 1 82.0662 -0.19
83.0251 C3H3N2O- 1 83.0251 0.11
84.0456 C4H6NO- 1 84.0455 1.87
87.0566 C3H7N2O- 1 87.0564 2.63
94.0299 C5H4NO- 1 94.0298 1.13
95.025 C4H3N2O- 1 95.0251 -0.88
96.033 C4H4N2O- 1 96.0329 1
96.0455 C5H6NO- 1 96.0455 0.41
96.0818 C6H10N- 1 96.0819 -0.63
97.0406 C4H5N2O- 1 97.0407 -1.44
98.0121 C3H2N2O2- 1 98.0122 -0.61
99.0563 C4H7N2O- 1 99.0564 -0.5
108.0209 C6H4O2- NA 108.0217 -6.97
108.0328 C5H4N2O- 1 108.0329 -1.49
108.0452 C6H6NO- 1 108.0455 -2.72
109.017 C5H3NO2- 1 109.0169 0.89
109.0408 C5H5N2O- 1 109.0407 0.41
110.0248 C5H4NO2- 1 110.0248 0.33
110.0359 C4H4N3O- 1 110.036 -0.53
111.02 C4H3N2O2- 1 111.02 0.05
112.0404 C5H6NO2- 1 112.0404 -0.15
112.0767 C6H10NO- 1 112.0768 -0.84
116.0507 C8H6N- 1 116.0506 1.01
123.02 C5H3N2O2- 1 123.02 -0.08
123.0329 C6H5NO2- 1 123.0326 2.25
123.0565 C6H7N2O- 1 123.0564 0.72
124.0403 C6H6NO2- 1 124.0404 -1.11
124.0507 C3H4N6- 1 124.0503 3.23
125.0596 C5H7N3O- 1 125.0595 0.92
127.0514 C5H7N2O2- 1 127.0513 0.96
128.0355 C5H6NO3- 1 128.0353 1.47
129.103 C6H13N2O- 1 129.1033 -2.23
130.0662 C9H8N- 1 130.0662 -0.36
135.0326 C7H5NO2- 1 135.0326 -0.06
138.0431 C6H6N2O2- 1 138.0435 -2.61
139.0874 C7H11N2O- 1 139.0877 -1.9
140.0505 C10H6N- 1 140.0506 -0.7
142.0662 C10H8N- 1 142.0662 -0.42
150.0558 C8H8NO2- 1 150.0561 -1.37
165.1029 C9H13N2O- 1 165.1033 -2.4
167.0611 C11H7N2- 1 167.0615 -2.16
182.1293 C9H16N3O- 2 182.1299 -3.3
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
71.025 5858.5 62
72.0454 13858.7 148
73.0294 7207.9 77
73.0407 13697.8 146
74.0249 26633.6 285
80.0507 14303.6 153
81.022 9359.7 100
82.0173 13701.8 146
82.03 28355.5 303
82.0662 30096.4 322
83.0251 17833.3 190
84.0456 45309.4 484
87.0566 27213.7 291
94.0299 10958.9 117
95.025 27568.4 295
96.033 10636.2 113
96.0455 13236.3 141
96.0818 7851.8 84
97.0406 25482.8 272
98.0121 9488.8 101
99.0563 7606.4 81
108.0209 19703.8 210
108.0328 18599.5 199
108.0452 5990.9 64
109.017 40308.6 431
109.0408 89055.6 953
110.0248 93347.1 999
110.0359 9141 97
111.02 12651.3 135
112.0404 16308 174
112.0767 14646.4 156
116.0507 59145 632
123.02 11936.3 127
123.0329 15528.5 166
123.0565 14048.2 150
124.0403 45054.9 482
124.0507 10643.8 113
125.0596 35517.7 380
127.0514 28887.6 309
128.0355 24537.9 262
129.103 22170.9 237
130.0662 15323.1 163
135.0326 10994.6 117
138.0431 12846.4 137
139.0874 12445.9 133
140.0505 25125.1 268
142.0662 48542.9 519
150.0558 10794.2 115
165.1029 9189.7 98
167.0611 8645.4 92
182.1293 19423.4 207
//
