ACCESSION: MSBNK-Eawag-EQ435854
RECORD_TITLE: [D-Asp3,E-Dhb7]-Microcystin-RR; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-0fv0-1910000000-668219b45ac626f75f09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0297 C4H4NO- 1 82.0298 -1.19
  84.0456 C4H6NO- 1 84.0455 1.79
  87.0566 C3H7N2O- 1 87.0564 2.15
  96.0089 C4H2NO2- 1 96.0091 -1.83
  98.0247 C4H4NO2- 1 98.0248 -0.8
  109.0408 C5H5N2O- 1 109.0407 0.78
  110.0721 C5H8N3- 1 110.0724 -2.67
  111.0201 C4H3N2O2- 1 111.02 0.76
  113.0354 C4H5N2O2- 1 113.0357 -1.89
  113.0722 C5H9N2O- 1 113.072 1.47
  125.0353 C5H5N2O2- 1 125.0357 -2.87
  125.0591 C5H7N3O- 1 125.0595 -2.73
  127.0512 C5H7N2O2- 1 127.0513 -0.47
  128.0353 C5H6NO3- 1 128.0353 -0.19
  130.0986 C5H12N3O- 1 130.0986 -0.03
  137.072 C7H9N2O- 1 137.072 -0.58
  138.0562 C7H8NO2- 1 138.0561 1.3
  139.087 C7H11N2O- 2 139.0877 -4.81
  140.0829 C6H10N3O- 1 140.0829 0.02
  149.072 C8H9N2O- 1 149.072 -0.23
  153.0667 C7H9N2O2- 1 153.067 -1.35
  154.0982 C7H12N3O- 1 154.0986 -2.29
  156.078 C6H10N3O2- 1 156.0779 1.08
  156.114 C7H14N3O- 1 156.1142 -1.32
  158.1297 C7H16N3O- 1 158.1299 -1.36
  166.0981 C8H12N3O- 1 166.0986 -2.89
  167.0818 C6H9N5O- 2 167.0813 3.51
  181.1086 C7H17O5- 3 181.1081 2.57
  183.1244 C7H19O5- 3 183.1238 3.26
  184.1088 C8H14N3O2- 1 184.1092 -2.06
  201.1355 C8H17N4O2- 1 201.1357 -0.85
  208.1198 C9H14N5O- 3 208.1204 -2.62
  266.1624 C12H20N5O2- 2 266.1622 0.6
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  82.0297 12073.5 146
  84.0456 10201 123
  87.0566 25024.3 303
  96.0089 20127.7 244
  98.0247 16164.9 196
  109.0408 9259.6 112
  110.0721 7169.9 87
  111.0201 5695.8 69
  113.0354 10826.5 131
  113.0722 11077.5 134
  125.0353 15590 189
  125.0591 6155.6 74
  127.0512 14904.2 180
  128.0353 66171.3 803
  130.0986 27487.3 333
  137.072 30027.4 364
  138.0562 9403.6 114
  139.087 11378.2 138
  140.0829 13992.2 169
  149.072 14140.5 171
  153.0667 16815.1 204
  154.0982 6829.5 82
  156.078 12795 155
  156.114 9526.9 115
  158.1297 10860 131
  166.0981 82309.4 999
  167.0818 16210.1 196
  181.1086 9725.3 118
  183.1244 59163 718
  184.1088 18240.2 221
  201.1355 42266.5 512
  208.1198 9059.8 109
  266.1624 13524.2 164
//