ACCESSION: MSBNK-Eawag-EQ324959
RECORD_TITLE: MCLW; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0c00-4900000000-3b8a9d82815f9890ab85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0457 C3H6NO- 1 72.0455 2.53
73.0406 C2H5N2O- 1 73.0407 -1.53
74.0249 C2H4NO2- 1 74.0248 1.88
80.0505 C5H6N- 1 80.0506 -0.8
81.022 C4H3NO- 1 81.022 0.42
81.0459 C4H5N2- 1 81.0458 0.82
82.0172 C3H2N2O- 1 82.0173 -0.6
82.0298 C4H4NO- 1 82.0298 -0.82
82.0663 C5H8N- 1 82.0662 0.83
83.0251 C3H3N2O- 1 83.0251 0.48
84.0455 C4H6NO- 1 84.0455 0.6
84.082 C5H10N- 1 84.0819 0.94
87.0565 C3H7N2O- 1 87.0564 1.14
95.025 C4H3N2O- 1 95.0251 -0.96
96.0332 C4H4N2O- 1 96.0329 3.14
96.0455 C5H6NO- 1 96.0455 -0.07
96.0818 C6H10N- 1 96.0819 -0.63
97.0407 C4H5N2O- 1 97.0407 -0.34
99.0564 C4H7N2O- 1 99.0564 -0.2
108.0212 C6H4O2- 1 108.0217 -4.71
108.0329 C5H4N2O- 1 108.0329 -0.5
108.0455 C6H6NO- 1 108.0455 0.39
109.017 C5H3NO2- 1 109.0169 0.89
109.0409 C5H5N2O- 1 109.0407 1.25
110.0249 C5H4NO2- 1 110.0248 1.16
110.0358 C4H4N3O- 1 110.036 -1.57
111.0201 C4H3N2O2- 1 111.02 0.87
112.0405 C5H6NO2- 1 112.0404 0.6
112.0769 C6H10NO- 1 112.0768 1.41
113.0355 C4H5N2O2- 1 113.0357 -1.35
116.0507 C8H6N- 1 116.0506 0.81
122.025 C6H4NO2- 1 122.0248 2.43
123.0201 C5H3N2O2- 1 123.02 1.1
123.0327 C6H5NO2- 1 123.0326 0.64
123.0565 C6H7N2O- 1 123.0564 1.03
124.0402 C6H6NO2- 1 124.0404 -1.24
125.0594 C5H7N3O- 1 125.0595 -0.42
127.0512 C5H7N2O2- 1 127.0513 -1.08
128.0355 C5H6NO3- 1 128.0353 1.11
129.1035 C6H13N2O- 1 129.1033 1.43
130.0663 C9H8N- 1 130.0662 0.46
135.0327 C7H5NO2- 1 135.0326 0.62
138.0437 C6H6N2O2- 1 138.0435 1.59
139.088 C7H11N2O- 1 139.0877 2.16
140.0504 C10H6N- 1 140.0506 -0.91
142.0659 C10H8N- 1 142.0662 -2.57
150.0561 C8H8NO2- 1 150.0561 0.05
165.1034 C9H13N2O- 1 165.1033 0.65
168.0457 C11H6NO- 1 168.0455 1.38
182.1293 C9H16N3O- 2 182.1299 -2.97
234.0538 C12H10O5- 3 234.0534 1.72
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
72.0457 23703.3 253
73.0406 13734.3 146
74.0249 32628.7 348
80.0505 17684.3 189
81.022 11850 126
81.0459 6366.4 68
82.0172 11314.4 120
82.0298 23343.5 249
82.0663 24530.3 262
83.0251 25815.4 275
84.0455 48407.5 517
84.082 6658.5 71
87.0565 24407.4 260
95.025 23470.9 250
96.0332 8234.4 88
96.0455 23344 249
96.0818 7391.2 79
97.0407 16339 174
99.0564 12240.5 130
108.0212 14231.5 152
108.0329 27266.8 291
108.0455 5324.7 56
109.017 41764.4 446
109.0409 86503.7 924
110.0249 93454.4 999
110.0358 11920.5 127
111.0201 12894.2 137
112.0405 26053 278
112.0769 11325.9 121
113.0355 10737.8 114
116.0507 56739.5 606
122.025 8711.1 93
123.0201 12180.9 130
123.0327 15933.6 170
123.0565 14819 158
124.0402 47218.5 504
125.0594 26727.7 285
127.0512 28613.9 305
128.0355 30046.4 321
129.1035 18468.5 197
130.0663 16393.6 175
135.0327 11239.3 120
138.0437 15405.9 164
139.088 12240.4 130
140.0504 23884.6 255
142.0659 50117.4 535
150.0561 6940 74
165.1034 11640.8 124
168.0457 7179.7 76
182.1293 17422 186
234.0538 8656.3 92
//
