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MassBank Record: MSBNK-Eawag-EQ324755

MCLF; 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-EQ324755
RECORD_TITLE: MCLF; 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 3247
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: MCLF
CH$NAME: Microcystin LF
CH$NAME: 15-benzyl-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C52H71N7O12
CH$EXACT_MASS: 985.5161
CH$SMILES: COC(Cc1ccccc1)C(C)/C=C(C)/C=C/C2NC(=O)C(Cc3ccccc3)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C2C)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+
CH$LINK: PUBCHEM CID:6442256
CH$LINK: INCHIKEY FEVBMCJUKWWWBT-BNIOFCGNSA-N
CH$LINK: CHEMSPIDER 4946344

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 12.295 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 984.5088
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$SPLASH: splash10-03gi-2900000000-9e9712c8d410474a7aba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0298 C3H4NO- 1 70.0298 -0.39
  72.0456 C3H6NO- 1 72.0455 2.1
  73.0296 C3H5O2- 1 73.0295 1.96
  74.0251 C2H4NO2- 1 74.0248 4.04
  80.0507 C5H6N- 1 80.0506 1.49
  82.0301 C4H4NO- 1 82.0298 3.08
  82.0664 C5H8N- 1 82.0662 1.85
  84.0456 C4H6NO- 1 84.0455 1.78
  87.0565 C3H7N2O- 1 87.0564 1.84
  95.0251 C4H3N2O- 1 95.0251 -0.16
  96.0453 C5H6NO- 1 96.0455 -1.5
  96.082 C6H10N- 1 96.0819 1.04
  97.0408 C4H5N2O- 1 97.0407 0.37
  98.0124 C3H2N2O2- 1 98.0122 1.88
  99.0565 C4H7N2O- 1 99.0564 0.73
  108.033 C5H4N2O- 1 108.0329 1.19
  109.0171 C5H3NO2- 1 109.0169 1.38
  109.0409 C5H5N2O- 1 109.0407 1.67
  110.0248 C5H4NO2- 1 110.0248 0.54
  111.0203 C4H3N2O2- 1 111.02 2.66
  112.0405 C5H6NO2- 1 112.0404 1.28
  112.0768 C6H10NO- 1 112.0768 0.32
  113.0358 C4H5N2O2- 1 113.0357 1.75
  116.0509 C8H6N- 1 116.0506 2.98
  118.0662 C8H8N- 1 118.0662 -0.03
  122.0485 C6H6N2O- 1 122.0486 -0.31
  123.0439 C5H5N3O- 1 123.0438 0.55
  123.0565 C6H7N2O- 1 123.0564 0.9
  124.0407 C6H6NO2- 1 124.0404 2.09
  125.0592 C5H7N3O- 1 125.0595 -2.13
  127.0513 C5H7N2O2- 1 127.0513 0.12
  128.0353 C5H6NO3- 1 128.0353 0.04
  129.1034 C6H13N2O- 1 129.1033 0.6
  138.0436 C6H6N2O2- 1 138.0435 1.04
  139.0875 C7H11N2O- 1 139.0877 -1.68
  150.0561 C8H8NO2- 1 150.0561 0.05
  153.103 C8H13N2O- 1 153.1033 -2.12
  155.0827 C7H11N2O2- 1 155.0826 0.34
  155.1189 C8H15N2O- 1 155.119 -0.41
  165.1029 C9H13N2O- 1 165.1033 -2.49
  180.1134 C7H12N6- 2 180.1129 2.86
  182.1293 C9H16N3O- 2 182.1299 -3.39
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  70.0298 8161.1 35
  72.0456 24865.2 108
  73.0296 6473.1 28
  74.0251 25587.7 111
  80.0507 8441.5 36
  82.0301 24362 106
  82.0664 23375.2 102
  84.0456 44732.4 195
  87.0565 34495.2 150
  95.0251 13418 58
  96.0453 9935 43
  96.082 16486.6 72
  96.7662 7264 31
  97.0408 18102.3 79
  98.0124 5507.8 24
  99.0565 28586.1 124
  108.033 16108 70
  109.0171 6365 27
  109.0409 33291.5 145
  110.0248 228694.5 999
  111.0203 13518.8 59
  112.0405 34636.6 151
  112.0768 18546.4 81
  113.0358 18453.6 80
  116.0509 11386.8 49
  118.0662 20703.4 90
  122.0485 13270 57
  123.0439 5709.8 24
  123.0565 13846.6 60
  124.0407 43230.8 188
  125.0592 30181 131
  127.0513 48485.7 211
  128.0353 130046.4 568
  129.1034 71286.4 311
  138.0436 15115.7 66
  139.0875 35748.6 156
  150.0561 16286 71
  153.103 12502.7 54
  155.0827 9810.4 42
  155.1189 9767.3 42
  165.1029 46066.7 201
  180.1134 26576.7 116
  182.1293 97667.6 426
//

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