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MassBank Record: MSBNK-Eawag-EQ299256

MCLR; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ299256
RECORD_TITLE: MCLR; LC-ESI-QFT; MS2; CE: 90%; 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 2992
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: MCLR
CH$NAME: Microcystin LR
CH$NAME: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C49H74N10O12
CH$EXACT_MASS: 994.5488
CH$SMILES: CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]2NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
CH$LINK: CAS 101043-37-2
CH$LINK: CHEBI 6925
CH$LINK: KEGG C05371
CH$LINK: PUBCHEM CID:445434
CH$LINK: INCHIKEY ZYZCGGRZINLQBL-GWRQVWKTSA-N
CH$LINK: CHEMSPIDER 393078

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 8.567 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 993.5415
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$SPLASH: splash10-01u0-4900000000-b87a7af9233ed5b35b61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0247 C2H4NO2- 1 74.0248 -1.21
  80.0506 C5H6N- 1 80.0506 0.06
  82.0298 C4H4NO- 1 82.0298 -0.27
  82.066 C5H8N- 1 82.0662 -2.14
  84.0453 C4H6NO- 1 84.0455 -1.76
  87.0565 C3H7N2O- 1 87.0564 1.84
  95.025 C4H3N2O- 1 95.0251 -1.28
  109.041 C5H5N2O- 1 109.0407 2.16
  110.0248 C5H4NO2- 1 110.0248 0.47
  110.0364 C4H4N3O- 1 110.036 4.12
  112.0406 C5H6NO2- 1 112.0404 1.55
  124.0405 C6H6NO2- 1 124.0404 0.42
  125.0592 C5H7N3O- 1 125.0595 -1.88
  128.0352 C5H6NO3- 1 128.0353 -1.15
  129.1032 C6H13N2O- 1 129.1033 -1.17
  138.0433 C6H6N2O2- 1 138.0435 -1.17
  150.0553 C6H6N4O- 2 150.0547 4.22
  182.1292 C7H14N6- 2 182.1285 3.4
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  74.0247 12678.8 276
  80.0506 7579 165
  82.0298 11283.5 246
  82.066 13345 291
  84.0453 16588.9 362
  87.0565 7968.8 173
  95.025 11764.9 256
  109.041 22742.6 496
  110.0248 45765 999
  110.0364 4473.2 97
  112.0406 8441 184
  124.0405 8219.1 179
  125.0592 13923.2 303
  128.0352 20523.1 447
  129.1032 12665.3 276
  138.0433 6108.9 133
  150.0553 5652.8 123
  182.1292 15215.1 332
//

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