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MassBank Record: MSBNK-Eawag-EQ324955

MCLW; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ324955
RECORD_TITLE: MCLW; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-01u0-2900000000-430c0835a44b18c856e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0251 C2H3N2O- 1 71.0251 -0.42
  72.0091 C2H2NO2- 1 72.0091 0.01
  72.0456 C3H6NO- 1 72.0455 2.1
  73.0296 C3H5O2- 1 73.0295 1.23
  73.0409 C2H5N2O- 1 73.0407 1.71
  74.0248 C2H4NO2- 1 74.0248 0.85
  80.0506 C5H6N- 1 80.0506 0.34
  81.0221 C4H3NO- 1 81.022 0.61
  82.0171 C3H2N2O- 1 82.0173 -1.81
  82.0299 C4H4NO- 1 82.0298 1.22
  82.0663 C5H8N- 1 82.0662 0.74
  83.0251 C3H3N2O- 1 83.0251 0.11
  84.0089 C3H2NO2- 1 84.0091 -2.56
  84.0455 C4H6NO- 1 84.0455 0.42
  84.082 C5H10N- 1 84.0819 1.58
  85.0406 C3H5N2O- 1 85.0407 -1.42
  87.0565 C3H7N2O- 1 87.0564 1.05
  88.0404 C3H6NO2- 1 88.0404 0.28
  94.0298 C5H4NO- 1 94.0298 -0.41
  94.0664 C6H8N- 1 94.0662 1.85
  95.025 C4H3N2O- 1 95.0251 -0.56
  96.0327 C4H4N2O- 1 96.0329 -2.1
  96.0455 C5H6NO- 1 96.0455 0.17
  96.0821 C6H10N- 1 96.0819 2.54
  97.0409 C4H5N2O- 1 97.0407 1.63
  98.012 C3H2N2O2- 1 98.0122 -2.16
  98.0249 C4H4NO2- 1 98.0248 1.31
  98.0616 C5H8NO- NA 98.0611 5.04
  99.0199 C3H3N2O2- 1 99.02 -1.11
  99.0564 C4H7N2O- 1 99.0564 0.57
  101.0721 C4H9N2O- 1 101.072 0.69
  107.0381 C6H5NO- 1 107.0377 3.92
  107.0613 C6H7N2- 1 107.0615 -1.69
  108.0216 C6H4O2- 1 108.0217 -1.18
  108.0333 C5H4N2O- 1 108.0329 3.52
  108.0454 C6H6NO- 1 108.0455 -0.89
  109.017 C5H3NO2- 1 109.0169 0.61
  109.0407 C5H5N2O- 1 109.0407 -0.15
  110.0248 C5H4NO2- 1 110.0248 0.47
  111.0204 C4H3N2O2- 1 111.02 3.21
  111.0563 C5H7N2O- 1 111.0564 -0.58
  112.0405 C5H6NO2- 1 112.0404 0.94
  112.0768 C6H10NO- 1 112.0768 0.04
  113.0359 C4H5N2O2- 1 113.0357 2.02
  116.0507 C8H6N- 1 116.0506 1.01
  121.0407 C6H5N2O- 1 121.0407 -0.35
  122.0246 C6H4NO2- 1 122.0248 -1.58
  122.0483 C6H6N2O- 1 122.0486 -1.87
  122.0976 C8H12N- 1 122.0975 0.54
  123.02 C5H3N2O2- 1 123.02 -0.21
  123.0329 C6H5NO2- 1 123.0326 2.5
  123.0436 C5H5N3O- 1 123.0438 -1.99
  123.0563 C6H7N2O- 1 123.0564 -0.34
  124.0404 C6H6NO2- 1 124.0404 -0.25
  125.0355 C5H5N2O2- 1 125.0357 -0.92
  125.0594 C5H7N3O- 1 125.0595 -0.24
  125.0718 C6H9N2O- 1 125.072 -2.27
  126.0565 C6H8NO2- 1 126.0561 3.28
  127.0513 C5H7N2O2- 1 127.0513 0
  128.0353 C5H6NO3- 1 128.0353 0.16
  129.1033 C6H13N2O- 1 129.1033 -0.22
  130.066 C9H8N- 1 130.0662 -1.88
  130.087 C6H12NO2- 1 130.0874 -2.56
  135.0324 C7H5NO2- 1 135.0326 -1.64
  135.0566 C7H7N2O- 1 135.0564 1.71
  137.0721 C7H9N2O- 1 137.072 0.22
  138.0434 C6H6N2O2- 1 138.0435 -0.84
  138.056 C7H8NO2- 1 138.0561 -0.53
  139.0506 C6H7N2O2- 2 139.0513 -4.8
  139.0875 C7H11N2O- 1 139.0877 -1.68
  140.05 C10H6N- 1 140.0506 -4.4
  141.0671 C6H9N2O2- 1 141.067 0.84
  142.0659 C10H8N- 1 142.0662 -1.92
  149.0354 C7H5N2O2- 1 149.0357 -1.83
  149.0715 C8H9N2O- 1 149.072 -3.63
  150.0559 C8H8NO2- 1 150.0561 -1.17
  150.0669 C7H8N3O- 1 150.0673 -2.41
  153.0667 C7H9N2O2- 1 153.067 -1.36
  153.1029 C8H13N2O- 1 153.1033 -2.92
  155.0827 C7H11N2O2- 1 155.0826 0.34
  155.1192 C8H15N2O- 1 155.119 1.07
  157.0764 C10H9N2- 1 157.0771 -4.45
  157.135 C8H17N2O- 1 157.1346 2.61
  165.1029 C9H13N2O- 1 165.1033 -2.59
  167.0819 C6H9N5O- 2 167.0813 3.89
  168.0451 C11H6NO- 1 168.0455 -2.16
  169.1348 C9H17N2O- 1 169.1346 1.16
  180.1139 C9H14N3O- 1 180.1142 -1.71
  182.1293 C9H16N3O- 2 182.1299 -3.39
  183.1131 C7H13N5O- 2 183.1126 3.03
  193.0718 C7H13O6- 2 193.0718 0
  200.1396 C7H16N6O- 2 200.1391 2.48
  208.1084 C8H12N6O- 2 208.1078 2.85
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  71.0251 10248.9 35
  72.0091 5872.9 20
  72.0456 47048.7 164
  73.0296 13336 46
  73.0409 25059.4 87
  74.0248 61964.1 217
  80.0506 20135.2 70
  81.0221 13154.6 46
  82.0171 9138.5 32
  82.0299 53696.7 188
  82.0663 63915.5 224
  83.0251 18612.1 65
  84.0089 5131.2 17
  84.0455 75682.1 265
  84.082 15387.7 53
  85.0406 16227.4 56
  87.0565 74673.4 261
  88.0404 13910.8 48
  94.0298 20127 70
  94.0664 8230 28
  95.025 19598.7 68
  96.0327 9663.3 33
  96.0455 49652.2 174
  96.0821 25294.2 88
  97.0409 64370.3 225
  98.012 9986.5 35
  98.0249 7789 27
  98.0616 7035.2 24
  99.0199 10571.6 37
  99.0564 60322 211
  101.0721 7225.6 25
  107.0381 6549.3 22
  107.0613 9307.5 32
  108.0216 13730.5 48
  108.0333 34894.2 122
  108.0454 16197.5 56
  109.017 52924.7 185
  109.0407 67067 235
  110.0248 284973.6 999
  111.0204 23747.6 83
  111.0563 29963.1 105
  112.0405 55042.7 192
  112.0768 45739.2 160
  113.0359 37992.9 133
  116.0507 61521.2 215
  121.0407 10528 36
  122.0246 13529.9 47
  122.0483 11986.9 42
  122.0976 12255.7 42
  123.02 13285.6 46
  123.0329 23979.2 84
  123.0436 11878.7 41
  123.0563 44958.6 157
  124.0404 212193.6 743
  125.0355 22615.5 79
  125.0594 70309.8 246
  125.0718 14492.7 50
  126.0565 6642.7 23
  127.0513 81710.7 286
  128.0353 266762 935
  129.1033 156791.4 549
  130.066 18202.4 63
  130.087 13797.7 48
  135.0324 14366 50
  135.0566 8875.1 31
  137.0721 10351.6 36
  138.0434 41580.7 145
  138.056 13891.7 48
  139.0506 5911.8 20
  139.0875 80009 280
  140.05 13073.1 45
  141.0671 6755.3 23
  142.0659 102709.4 360
  149.0354 8533.3 29
  149.0715 7044.2 24
  150.0559 50434.8 176
  150.0669 11427.2 40
  153.0667 22391.6 78
  153.1029 20553.5 72
  155.0827 23052 80
  155.1192 26154.7 91
  157.0764 13614.3 47
  157.135 6158.2 21
  165.1029 96665.9 338
  167.0819 17818.7 62
  168.0451 14305.6 50
  169.1348 6515.8 22
  180.1139 54492.7 191
  182.1293 212577.3 745
  183.1131 11675 40
  193.0718 13294.3 46
  200.1396 20156.8 70
  208.1084 18352.8 64
//

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