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MassBank Record: MSBNK-Eawag-EQ325158

MCYR; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ325158
RECORD_TITLE: MCYR; LC-ESI-QFT; MS2; CE: 150%; 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 3251
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: MCYR
CH$NAME: Microcystin YR
CH$NAME: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C52H72N10O13
CH$EXACT_MASS: 1044.5280
CH$SMILES: CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)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$IUPAC: InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/m0/s1
CH$LINK: CAS 101064-48-6
CH$LINK: KEGG C19997
CH$LINK: PUBCHEM CID:6437088
CH$LINK: INCHIKEY OWHASZQTEFAUJC-GJRPNUFSSA-N
CH$LINK: CHEMSPIDER 21258165

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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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 8.062 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 1043.5208
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$SPLASH: splash10-014i-3900000000-34d8b188a7639cde078b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0408 C2H5N2O- 1 73.0407 0.56
  74.0246 C2H4NO2- 1 74.0248 -1.73
  82.0299 C4H4NO- 1 82.0298 0.94
  83.0251 C3H3N2O- 1 83.0251 0.66
  84.0456 C4H6NO- 1 84.0455 1.87
  87.0564 C3H7N2O- 1 87.0564 0.26
  93.0346 C6H5O- 1 93.0346 0.48
  107.0503 C7H7O- 1 107.0502 0.9
  109.0407 C5H5N2O- 1 109.0407 -0.36
  110.0249 C5H4NO2- 1 110.0248 1.44
  111.0197 C4H3N2O2- 1 111.02 -2.43
  112.0405 C5H6NO2- 1 112.0404 0.53
  113.0353 C4H5N2O2- 1 113.0357 -2.7
  117.0345 C8H5O- 1 117.0346 -0.68
  119.0502 C8H7O- 1 119.0502 -0.04
  120.0457 C7H6NO- 1 120.0455 1.64
  126.0672 C5H8N3O- 1 126.0673 -0.38
  128.035 C5H6NO3- 1 128.0353 -2.1
  133.0532 C8H7NO- 1 133.0533 -0.47
  144.0452 C9H6NO- 1 144.0455 -1.79
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  73.0408 29582.2 269
  74.0246 8778.4 79
  82.0299 9782.8 88
  83.0251 18336 166
  84.0456 12619.5 114
  87.0564 5865.2 53
  93.0346 32651.6 296
  107.0503 10841.4 98
  109.0407 29379.5 267
  110.0249 32960.2 299
  111.0197 6375.9 57
  112.0405 5620.8 51
  113.0353 5518.9 50
  117.0345 5801.4 52
  119.0502 109843.9 999
  120.0457 8130.4 73
  126.0672 17645.4 160
  128.035 10609.6 96
  133.0532 9928.8 90
  144.0452 20178.5 183
//

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