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MassBank Record: MSBNK-Eawag-EQ324754

MCLF; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ324754
RECORD_TITLE: MCLF; LC-ESI-QFT; MS2; CE: 60%; 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)
COMMENT: EQ cyanopeptide spectra replaced with more comprehensive acquisition.

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-01u0-1900000000-0c3bf70e79c48d110d7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0455 C3H6NO- 1 72.0455 0.73
  73.0295 C3H5O2- 1 73.0295 0.39
  74.0248 C2H4NO2- 1 74.0248 0.23
  82.0299 C4H4NO- 1 82.0298 0.57
  82.0663 C5H8N- 1 82.0662 0.46
  84.0455 C4H6NO- 1 84.0455 -0.31
  84.0819 C5H10N- 1 84.0819 -0.06
  85.0407 C3H5N2O- 1 85.0407 -0.52
  87.0565 C3H7N2O- 1 87.0564 1.66
  88.0404 C3H6NO2- 1 88.0404 0.02
  91.0555 C7H7- 1 91.0553 2.47
  95.0251 C4H3N2O- 1 95.0251 0.41
  96.0819 C6H10N- 1 96.0819 -0.23
  97.0408 C4H5N2O- 1 97.0407 0.61
  99.0565 C4H7N2O- 1 99.0564 1.42
  108.033 C5H4N2O- 1 108.0329 0.63
  109.0408 C5H5N2O- 1 109.0407 0.27
  110.0248 C5H4NO2- 1 110.0248 0.47
  111.02 C4H3N2O2- 1 111.02 0.32
  111.0562 C5H7N2O- 1 111.0564 -1.27
  112.0405 C5H6NO2- 1 112.0404 0.6
  112.0769 C6H10NO- 1 112.0768 0.79
  113.0358 C4H5N2O2- 1 113.0357 1.75
  116.0505 C8H6N- 1 116.0506 -0.37
  118.0662 C8H8N- 1 118.0662 -0.41
  122.0484 C6H6N2O- 1 122.0486 -1.18
  122.0972 C8H12N- 1 122.0975 -2.28
  123.0326 C6H5NO2- 1 123.0326 0.02
  123.0563 C6H7N2O- 1 123.0564 -0.34
  124.0404 C6H6NO2- 1 124.0404 0.18
  125.072 C6H9N2O- 1 125.072 -0.32
  127.0512 C5H7N2O2- 1 127.0513 -1.14
  128.0353 C5H6NO3- 1 128.0353 -0.08
  129.1034 C6H13N2O- 1 129.1033 0.13
  131.0861 C10H11- 1 131.0866 -4.27
  136.1124 C9H14N- NA 136.1132 -5.68
  138.0433 C6H6N2O2- 1 138.0435 -1.39
  138.0539 C4H10O5- 2 138.0534 3.63
  139.0876 C7H11N2O- 1 139.0877 -0.91
  146.0607 C9H8NO- 1 146.0611 -2.76
  150.0561 C8H8NO2- 1 150.0561 0.56
  152.0822 C5H8N6- 1 152.0816 3.75
  153.0668 C7H9N2O2- 1 153.067 -0.96
  153.1033 C8H13N2O- 1 153.1033 -0.23
  155.0825 C7H11N2O2- 1 155.0826 -0.74
  155.119 C8H15N2O- 1 155.119 -0.01
  165.1028 C9H13N2O- 1 165.1033 -3.05
  167.0823 C8H11N2O2- 1 167.0826 -1.96
  170.0923 C5H10N6O- 1 170.0922 0.64
  180.1138 C9H14N3O- 2 180.1142 -2.56
  182.1292 C7H14N6- 2 182.1285 3.48
  183.1135 C9H15N2O2- 1 183.1139 -1.97
  193.0723 C7H13O6- 3 193.0718 2.76
  198.1237 C7H14N6O- 1 198.1235 0.98
  200.1394 C7H16N6O- 1 200.1391 1.49
  208.1086 C10H14N3O2- 2 208.1092 -2.72
  226.119 C8H14N6O2- 2 226.1184 2.69
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  72.0455 29344.2 78
  73.0295 12306.6 32
  74.0248 35563.8 94
  82.0299 39982.1 106
  82.0663 23665.5 62
  84.0455 52131.6 138
  84.0819 8411.7 22
  85.0407 5038.6 13
  87.0565 37190.6 98
  88.0404 10148.5 26
  91.0555 7612.6 20
  95.0251 11587.3 30
  96.0819 15841.7 42
  97.0408 12799.1 34
  99.0565 88514.9 235
  108.033 8734.5 23
  109.0408 18186 48
  110.0248 375538 998
  110.0612 8466.2 22
  111.02 13356.9 35
  111.0562 10732.8 28
  112.0405 56714.9 150
  112.0769 23631.3 62
  113.0358 33632.5 89
  116.0505 12856.9 34
  118.0662 15055.2 40
  122.0484 14289 37
  122.0972 5879.3 15
  123.0326 13299.1 35
  123.0563 22625.1 60
  124.0404 80918 215
  125.072 20610.2 54
  127.0512 71551.6 190
  128.0353 375691 999
  129.1034 160687.5 427
  131.0861 10467 27
  136.1124 9869.7 26
  138.0433 29851.7 79
  138.0539 6444.2 17
  139.0876 91857 244
  146.0607 7796.1 20
  150.0561 31322.7 83
  152.0822 11294.6 30
  153.0668 63758.4 169
  153.1033 20464.6 54
  155.0825 33334.2 88
  155.119 13163.2 35
  165.1028 146374.3 389
  167.0823 21781.3 57
  170.0923 5928.8 15
  180.1138 101771.8 270
  182.1292 237695.7 632
  183.1135 24768 65
  193.0723 10152.1 26
  198.1237 11817 31
  200.1394 55702.4 148
  208.1086 23099 61
  226.119 5469.1 14
//

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