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MassBank Record: MSBNK-Eawag-EQ435852

[D-Asp3,E-Dhb7]-Microcystin-RR; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ435852
RECORD_TITLE: [D-Asp3,E-Dhb7]-Microcystin-RR; LC-ESI-QFT; MS2; CE: 30%; 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 4358
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: [D-Asp3,E-Dhb7]-Microcystin-RR
CH$NAME: 8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C48H73N13O12
CH$EXACT_MASS: 1023.5502
CH$SMILES: CC=C1C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)CCCN=C(N)N)C(=O)O)CCCN=C(N)N)C
CH$IUPAC: InChI=1S/C48H73N13O12/c1-7-31-42(66)55-29(5)41(65)59-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-11-21-53-47(49)50)43(67)58-32(28(4)40(64)60-35(45(69)70)19-20-38(62)56-31)18-17-26(2)23-27(3)37(73-6)24-30-13-9-8-10-14-30/h7-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-6H3,(H,55,66)(H,56,62)(H,57,63)(H,58,67)(H,59,65)(H,60,64)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)
CH$LINK: CAS 202120-08-9
CH$LINK: PUBCHEM CID:91977111
CH$LINK: INCHIKEY JIVQGWHGELHXHV-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 7.057 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 190.928
MS$FOCUSED_ION: PRECURSOR_M/Z 1022.5429
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$SPLASH: splash10-0udi-9316300001-618f8afaf599a78193a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0352 C5H6NO3- 1 128.0353 -0.67
  153.0659 C5H7N5O- 1 153.0656 1.94
  167.0822 C8H11N2O2- 1 167.0826 -2.7
  208.12 C9H14N5O- 3 208.1204 -1.96
  243.1578 C9H19N6O2- 2 243.1575 1.12
  283.1536 C13H21N3O4- 2 283.1538 -0.56
  284.1744 C14H24N2O4- 3 284.1742 0.74
  308.1851 C15H24N4O3- 4 308.1854 -0.87
  309.1711 C2H21N12O6- 8 309.1712 -0.48
  312.1702 C16H20N6O- 7 312.1704 -0.61
  326.1962 C15H26N4O4- 6 326.196 0.61
  336.1819 C3H22N13O6- 9 336.1821 -0.68
  353.1859 C19H23N5O2- 8 353.1857 0.47
  354.192 C17H22N8O- 8 354.1922 -0.62
  420.2014 C19H22N11O- 9 420.2014 -0.06
  437.2266 C18H29N8O5- 9 437.2266 -0.14
  455.2359 C17H35N4O10- 9 455.2359 0.09
  566.2973 C29H44NO10- 11 566.2971 0.39
  694.3563 C34H52N3O12- 13 694.3556 0.91
  792.4487 C34H58N13O9- 11 792.4486 0.1
  924.5341 C48H68N12O7- 3 924.5339 0.13
  978.5426 C48H72N11O11- 1 978.5418 0.75
  980.5172 C47H70N11O12- 1 980.5211 -3.98
  1004.5327 C48H70N13O11- 1 1004.5323 0.34
  1022.5438 C48H72N13O12- 1 1022.5429 0.94
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  128.0352 86875.9 412
  153.0659 7349.9 34
  167.0822 10692.8 50
  208.12 10383.6 49
  243.1578 9575.1 45
  283.1536 16376.5 77
  284.1744 6350.3 30
  308.1851 7139.6 33
  309.1711 8156 38
  312.1702 11641.3 55
  326.1962 48046.8 228
  336.1819 8822.6 41
  353.1859 9308.9 44
  354.192 101117 479
  420.2014 5687.4 26
  437.2266 77627.6 368
  455.2359 7738.5 36
  566.2973 21816.1 103
  694.3563 11346.5 53
  792.4487 9493.3 45
  924.5341 18750.3 88
  978.5426 5821 27
  980.5172 9343.1 44
  1004.5327 210514.5 999
  1022.5438 49225.5 233
//

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