ACCESSION: MSBNK-Eawag-EQ435855
RECORD_TITLE: [D-Asp3,E-Dhb7]-Microcystin-RR; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00m1-4900000000-5177d0227b6bb7e9ce9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0454 C3H6NO- 1 72.0455 -0.77
82.0298 C4H4NO- 1 82.0298 -0.17
83.0615 C4H7N2- 1 83.0615 0.2
84.0455 C4H6NO- 1 84.0455 0.06
87.0566 C3H7N2O- 1 87.0564 2.24
96.0092 C4H2NO2- 1 96.0091 1.27
97.0407 C4H5N2O- 1 97.0407 -0.82
98.0248 C4H4NO2- 1 98.0248 0.76
109.0406 C5H5N2O- 1 109.0407 -1.18
113.0358 C4H5N2O2- 1 113.0357 1.01
113.0719 C5H9N2O- 1 113.072 -1.43
122.0612 C7H8NO- 1 122.0611 0.41
128.0352 C5H6NO3- 1 128.0353 -0.55
130.0983 C5H12N3O- 1 130.0986 -2.15
137.0722 C7H9N2O- 1 137.072 0.97
140.0828 C6H10N3O- 1 140.0829 -0.96
149.0716 C8H9N2O- 1 149.072 -2.79
156.0779 C6H10N3O2- 1 156.0779 0.3
156.1137 C7H14N3O- 1 156.1142 -3.38
166.098 C8H12N3O- 2 166.0986 -3.81
183.1242 C7H19O5- 2 183.1238 2.17
184.1088 C8H14N3O2- 1 184.1092 -1.65
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
72.0454 4428.2 109
82.0298 12435 308
83.0615 6871.2 170
84.0455 10850.2 268
87.0566 28078.5 695
96.0092 20189.7 500
97.0407 6074.5 150
98.0248 17169.2 425
109.0406 11111.4 275
113.0358 9906.4 245
113.0719 10093.9 250
122.0612 5707 141
128.0352 17402.3 431
130.0983 23123.5 572
137.0722 11456 283
140.0828 11515 285
149.0716 9687.7 240
156.0779 4709.4 116
156.1137 10151.7 251
166.098 40320 999
183.1242 21593.8 535
184.1088 6388 158
//
