ACCESSION: MSBNK-Eawag-EQ324958
RECORD_TITLE: MCLW; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-0ce9-4900000000-3e66da821042484a1346
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0455 C3H6NO- 1 72.0455 0.62
73.0294 C3H5O2- 1 73.0295 -0.86
73.0408 C2H5N2O- 1 73.0407 0.35
74.0248 C2H4NO2- 1 74.0248 0.74
80.0506 C5H6N- 1 80.0506 0.25
81.0221 C4H3NO- 1 81.022 0.71
82.0173 C3H2N2O- 1 82.0173 0.7
82.03 C4H4NO- 1 82.0298 1.78
82.0663 C5H8N- 1 82.0662 1.48
83.0251 C3H3N2O- 1 83.0251 -0.16
84.0455 C4H6NO- 1 84.0455 0.24
84.0818 C5H10N- 1 84.0819 -0.69
85.0413 C3H5N2O- NA 85.0407 7.01
87.0565 C3H7N2O- 1 87.0564 0.79
94.0298 C5H4NO- 1 94.0298 -0.9
95.0253 C4H3N2O- 1 95.0251 1.77
96.0331 C4H4N2O- 1 96.0329 1.87
96.0456 C5H6NO- 1 96.0455 0.81
96.0819 C6H10N- 1 96.0819 -0.15
97.0408 C4H5N2O- 1 97.0407 1
98.0122 C3H2N2O2- 1 98.0122 -0.06
99.0565 C4H7N2O- 1 99.0564 0.73
108.0214 C6H4O2- 1 108.0217 -2.17
108.0331 C5H4N2O- 1 108.0329 1.97
108.0452 C6H6NO- 1 108.0455 -2.86
109.0172 C5H3NO2- 1 109.0169 2.22
109.0408 C5H5N2O- 1 109.0407 0.27
110.0249 C5H4NO2- 1 110.0248 1.3
110.0364 C4H4N3O- 1 110.036 3.77
111.0202 C4H3N2O2- 1 111.02 1.83
111.0563 C5H7N2O- 1 111.0564 -0.45
112.0403 C5H6NO2- 1 112.0404 -1.24
112.0768 C6H10NO- 1 112.0768 -0.02
113.0357 C4H5N2O2- 1 113.0357 0.4
116.0507 C8H6N- 1 116.0506 1.14
123.0201 C5H3N2O2- 1 123.02 0.79
123.0327 C6H5NO2- 1 123.0326 1.01
123.0568 C6H7N2O- 1 123.0564 3.44
124.0403 C6H6NO2- 1 124.0404 -0.87
125.0358 C5H5N2O2- 1 125.0357 0.91
125.0595 C5H7N3O- 1 125.0595 0.31
127.0514 C5H7N2O2- 1 127.0513 0.78
128.0354 C5H6NO3- 1 128.0353 0.28
129.1032 C6H13N2O- 1 129.1033 -1.05
130.0661 C9H8N- 1 130.0662 -1.18
135.0322 C7H5NO2- 1 135.0326 -3
138.0433 C6H6N2O2- 1 138.0435 -0.95
139.0878 C7H11N2O- 1 139.0877 1.17
140.0506 C10H6N- 1 140.0506 0.5
142.066 C10H8N- 1 142.0662 -1.71
150.0559 C8H8NO2- 1 150.0561 -0.96
165.1033 C9H13N2O- 1 165.1033 -0.18
167.061 C11H7N2- 1 167.0615 -2.89
182.1293 C9H16N3O- 2 182.1299 -3.3
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
72.0455 14537.7 160
73.0294 9149.6 100
73.0408 11308.7 124
74.0248 27259.9 300
80.0506 12628.9 139
81.0221 8994.5 99
82.0173 6248.2 68
82.03 28224.8 311
82.0663 29200.9 322
83.0251 20437.2 225
84.0455 37869.8 417
84.0818 9413.4 103
85.0413 5420.2 59
87.0565 21985.7 242
94.0298 5746.2 63
95.0253 28327.8 312
96.0331 8700.8 95
96.0456 17674.7 194
96.0819 14296.1 157
97.0408 22019.3 242
98.0122 4311.1 47
99.0565 7348.6 81
108.0214 14028.9 154
108.0331 20708.6 228
108.0452 5017.2 55
109.0172 40354.8 445
109.0408 90022.2 993
110.0249 90559.5 999
110.0364 10098 111
111.0202 6460.7 71
111.0563 7322 80
112.0403 14348.8 158
112.0768 15508.3 171
113.0357 10560.6 116
116.0507 67827.4 748
123.0201 9297.6 102
123.0327 17006.8 187
123.0568 8667.5 95
124.0403 40274.2 444
125.0358 5060.9 55
125.0595 24141.9 266
127.0514 31636.7 348
128.0354 32977.1 363
129.1032 14766.3 162
130.0661 14900.6 164
135.0322 6771.4 74
138.0433 13433.3 148
139.0878 8204.3 90
140.0506 19434.1 214
142.066 43410.7 478
150.0559 7942.9 87
165.1033 10702.5 118
167.061 5759.9 63
182.1293 17283.9 190
//
