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MassBank Record: MSBNK-Eawag-EQ324853

MCLY; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ324853
RECORD_TITLE: MCLY; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00or-0920000000-3e1f2af435857ff059db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0455 C3H6NO- 1 72.0455 0.41
  73.0294 C3H5O2- 1 73.0295 -0.75
  74.0248 C2H4NO2- 1 74.0248 0.54
  82.0299 C4H4NO- 1 82.0298 0.66
  82.0663 C5H8N- 1 82.0662 1.11
  84.0457 C4H6NO- 1 84.0455 2.05
  87.0566 C3H7N2O- 1 87.0564 2.1
  91.0556 C7H7- 1 91.0553 2.98
  93.0342 C6H5O- 1 93.0346 -4.6
  96.0456 C5H6NO- 1 96.0455 1.68
  97.041 C4H5N2O- 1 97.0407 2.81
  98.0247 C4H4NO2- 1 98.0248 -0.4
  98.0614 C5H8NO- 1 98.0611 2.7
  99.0199 C3H3N2O2- 1 99.02 -1.42
  99.0564 C4H7N2O- 1 99.0564 -0.12
  100.0405 C4H6NO2- 1 100.0404 1.03
  109.0405 C5H5N2O- 1 109.0407 -1.76
  110.0248 C5H4NO2- 1 110.0248 0.19
  111.0564 C5H7N2O- 1 111.0564 0.51
  112.0404 C5H6NO2- 1 112.0404 -0.15
  112.0769 C6H10NO- 1 112.0768 0.72
  113.0355 C4H5N2O2- 1 113.0357 -1.69
  119.0502 C8H7O- 1 119.0502 -0.49
  120.0455 C7H6NO- 1 120.0455 0.44
  123.0564 C6H7N2O- 1 123.0564 0.34
  124.0403 C6H6NO2- 1 124.0404 -0.44
  125.0355 C5H5N2O2- 1 125.0357 -1.05
  125.072 C6H9N2O- 1 125.072 0.11
  127.0514 C5H7N2O2- 1 127.0513 0.48
  127.0879 C6H11N2O- 1 127.0877 1.73
  128.0353 C5H6NO3- 1 128.0353 0.04
  129.1032 C6H13N2O- 1 129.1033 -0.82
  130.0511 C5H8NO3- 1 130.051 1.15
  130.0872 C6H12NO2- 1 130.0874 -1.39
  134.061 C8H8NO- 1 134.0611 -1.15
  135.056 C7H7N2O- 1 135.0564 -3.15
  136.0404 C7H6NO2- 1 136.0404 -0.06
  138.0434 C6H6N2O2- 1 138.0435 -0.73
  138.0559 C7H8NO2- 1 138.0561 -0.86
  139.0875 C7H11N2O- 1 139.0877 -1.68
  140.0717 C7H10NO2- 1 140.0717 -0.34
  141.0668 C6H9N2O2- 1 141.067 -1
  145.0294 C9H5O2- 1 145.0295 -0.92
  149.0355 C7H5N2O2- 1 149.0357 -1.01
  149.0717 C8H9N2O- 1 149.072 -2.4
  150.0558 C8H8NO2- 1 150.0561 -1.37
  152.0824 C7H10N3O- 1 152.0829 -3.37
  153.0667 C7H9N2O2- 1 153.067 -1.36
  153.1031 C8H13N2O- 1 153.1033 -1.62
  155.0823 C7H11N2O2- 1 155.0826 -1.83
  155.119 C8H15N2O- 1 155.119 -0.21
  162.0558 C9H8NO2- 1 162.0561 -1.8
  165.0665 C8H9N2O2- 1 165.067 -2.53
  165.1029 C9H13N2O- 1 165.1033 -2.59
  167.046 C7H7N2O3- 1 167.0462 -0.99
  167.0823 C8H11N2O2- 1 167.0826 -1.78
  170.0932 C7H12N3O2- 1 170.0935 -1.87
  171.1156 C8H15N2O2- NA 171.1139 9.76
  180.0782 C8H10N3O2- 1 180.0779 2.06
  180.114 C9H14N3O- 1 180.1142 -1.29
  181.0618 C8H9N2O3- 1 181.0619 -0.58
  181.0974 C7H11N5O- 2 181.0969 2.74
  182.129 C7H14N6- 2 182.1285 2.73
  183.1133 C9H15N2O2- 2 183.1139 -3.39
  195.1125 C8H13N5O- 1 195.1126 -0.27
  198.1242 C9H16N3O2- 2 198.1248 -3.02
  200.1395 C7H16N6O- 2 200.1391 1.95
  205.0613 C10H9N2O3- 2 205.0619 -2.83
  208.1092 C10H14N3O2- 1 208.1092 0.21
  211.0717 C7H9N5O3- 2 211.0711 2.83
  212.1395 C8H16N6O- 2 212.1391 1.73
  222.124 C9H14N6O- 2 222.1235 2.58
  222.1599 C10H18N6- 1 222.1598 0.06
  223.108 C9H13N5O2- 2 223.1075 2.16
  226.1186 C8H14N6O2- 1 226.1184 0.86
  237.1635 C3H27NO10- 2 237.164 -2.28
  240.1347 C11H18N3O3- 2 240.1354 -2.58
  240.1704 C10H20N6O- 1 240.1704 -0.07
  265.1656 C11H19N7O- 3 265.1657 -0.29
  268.1336 C2H24N2O12- 4 268.1335 0.47
  273.0873 C12H11N5O3- 3 273.0867 1.9
  281.1644 C16H19N5- 4 281.1646 -0.64
  283.1761 C11H21N7O2- 3 283.1762 -0.59
  293.1607 C13H25O7- 3 293.1606 0.51
  311.1721 C14H23N4O4- 3 311.1725 -1.15
  312.1971 C20H26NO2- 4 312.1969 0.54
  313.1839 C9H25N6O6- 4 313.1841 -0.55
  402.2053 C9H32N5O12- 6 402.2053 0.1
  432.2565 C16H38N3O10- 6 432.2563 0.51
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  72.0455 20365.8 23
  73.0294 12628.6 14
  74.0248 33502.2 39
  82.0299 26087 30
  82.0663 11226.8 13
  84.0457 35510 41
  87.0566 26517.1 31
  91.0556 6528.2 7
  93.0342 9345.4 10
  96.0456 14099.2 16
  97.041 9664.7 11
  98.0247 7146.2 8
  98.0614 10471.6 12
  99.0199 8533.2 10
  99.0564 83667.6 98
  100.0405 20187.2 23
  109.0405 7499.4 8
  110.0248 254451.8 298
  110.0606 9028.4 10
  111.0564 12874.9 15
  112.0404 50351.3 59
  112.0769 16945.6 19
  113.0355 28131.5 33
  119.0502 96346.4 113
  120.0455 5356.8 6
  123.0564 55452.6 65
  124.0403 159819.7 187
  125.0355 11539.1 13
  125.072 19909 23
  127.0514 57877 67
  127.0879 11349 13
  128.0353 851045.4 999
  129.1032 139339.1 163
  130.0511 11079.8 13
  130.0872 15566.9 18
  134.061 12271.6 14
  135.056 9166.2 10
  136.0404 9075.5 10
  138.0434 13768.8 16
  138.0559 7883.7 9
  139.0875 108601.3 127
  140.0717 9206.5 10
  141.0668 33694.9 39
  145.0294 19344.9 22
  149.0355 10533.1 12
  149.0717 13979.2 16
  150.0558 29595.6 34
  152.0824 12338.4 14
  153.0667 141436.2 166
  153.1031 10352.3 12
  155.0823 70217.7 82
  155.119 12023.5 14
  162.0558 89316 104
  165.0665 15074.1 17
  165.1029 181758.2 213
  167.046 10825.6 12
  167.0823 40523.9 47
  170.0932 37927.2 44
  171.1156 16057.5 18
  180.0782 8693.2 10
  180.114 85467 100
  181.0618 20812.3 24
  181.0974 12717.9 14
  182.129 179086.3 210
  183.1133 43639.8 51
  195.1125 9081.8 10
  198.1242 43966.3 51
  200.1395 162952 191
  205.0613 7987.4 9
  208.1092 29122.6 34
  211.0717 22888.7 26
  212.1395 22640.6 26
  222.124 23172.2 27
  222.1599 13451.1 15
  223.108 8711.5 10
  226.1186 32928.6 38
  237.1635 13577.8 15
  240.1347 7159.8 8
  240.1704 13996.9 16
  265.1656 403197.8 473
  268.1336 10267.7 12
  273.0873 9662.6 11
  281.1644 27933.1 32
  283.1761 108121.1 126
  293.1607 25437.9 29
  311.1721 12277.9 14
  312.1971 9771.8 11
  313.1839 22407 26
  402.2053 11027.8 12
  432.2565 33867.9 39
//

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