ACCESSION: MSBNK-Eawag-EQ435853
RECORD_TITLE: [D-Asp3,E-Dhb7]-Microcystin-RR; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0fvi-0941000000-53b57c96cba44e6f25e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
87.0565 C3H7N2O- 1 87.0564 1.28
96.0091 C4H2NO2- 1 96.0091 -0.08
98.0251 C4H4NO2- 1 98.0248 3.09
99.0567 C4H7N2O- 1 99.0564 3.49
113.0356 C4H5N2O2- 1 113.0357 -0.34
124.0405 C6H6NO2- 1 124.0404 0.75
125.0358 C5H5N2O2- 1 125.0357 1.34
127.0514 C5H7N2O2- 1 127.0513 0.97
128.0353 C5H6NO3- 1 128.0353 -0.07
130.0986 C5H12N3O- 1 130.0986 0.32
131.0852 C10H11- NA 131.0866 -11.12
136.0404 C7H6NO2- 1 136.0404 -0.09
136.0503 C4H4N6- 1 136.0503 0.11
137.0719 C7H9N2O- 1 137.072 -0.81
138.0557 C7H8NO2- 1 138.0561 -2.68
139.0877 C7H11N2O- 1 139.0877 0.35
140.0831 C6H10N3O- 1 140.0829 1
149.0716 C8H9N2O- 1 149.072 -2.79
153.067 C7H9N2O2- 1 153.067 0.35
156.0782 C6H10N3O2- 1 156.0779 2.06
166.0984 C8H12N3O- 1 166.0986 -1.33
167.0823 C8H11N2O2- 1 167.0826 -1.69
170.0932 C7H12N3O2- 1 170.0935 -1.57
172.1204 C6H14N5O- 1 172.1204 0.08
180.0777 C8H10N3O2- 1 180.0779 -0.69
181.0614 C8H9N2O3- 2 181.0619 -2.73
181.1101 C8H13N4O- 2 181.1095 3.52
182.0928 C6H10N6O- 2 182.0922 3.31
183.1248 C8H15N4O- 1 183.1251 -1.71
184.1086 C8H14N3O2- 2 184.1092 -2.81
191.0937 C9H11N4O- 1 191.0938 -0.49
192.0775 C9H10N3O2- 1 192.0779 -1.8
193.0613 C9H9N2O3- 2 193.0619 -2.85
196.1082 C7H12N6O- 2 196.1078 2.08
201.1351 C8H17N4O2- 3 201.1357 -3.05
208.1202 C9H14N5O- 1 208.1204 -0.79
209.1046 C9H13N4O2- 1 209.1044 1
210.0891 C11H14O4- 2 210.0898 -2.96
211.1205 C9H15N4O2- 2 211.12 2.17
226.1314 C9H16N5O2- 2 226.1309 1.86
243.1576 C9H19N6O2- 2 243.1575 0.56
266.1627 C12H20N5O2- 2 266.1622 1.52
269.1371 C10H17N6O3- 2 269.1368 1.22
294.159 CH24N7O10- 5 294.159 -0.14
308.1845 C14H28O7- 4 308.1841 1.39
312.1695 CH26N7O11- 6 312.1696 -0.4
326.1959 C15H26N4O4- 6 326.196 -0.23
338.1594 C14H16N11- 7 338.1596 -0.61
353.1845 C18H27NO6- 8 353.1844 0.19
370.2534 C12H38N2O10- 7 370.2532 0.56
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
87.0565 9139.2 63
96.0091 20676.9 142
98.0251 24594.2 169
99.0567 5951.8 41
113.0356 13398.7 92
124.0405 8386.2 57
125.0358 13003.4 89
127.0514 20340.5 140
128.0353 144785.8 999
130.0986 17742.8 122
131.0852 8734 60
136.0404 10111.4 69
136.0503 5366.8 37
137.0719 24049.5 165
138.0557 15020.5 103
139.0877 6283.1 43
140.0831 13232.7 91
149.0716 15750 108
153.067 30376.6 209
156.0782 20237.6 139
166.0984 69359.1 478
167.0823 27705.7 191
170.0932 8981.4 61
172.1204 7518.4 51
180.0777 8311.4 57
181.0614 12146.9 83
181.1101 11658.5 80
182.0928 6854.2 47
183.1248 21295.9 146
184.1086 34692.7 239
191.0937 12566.7 86
192.0775 8811 60
193.0613 11566.7 79
196.1082 6288.5 43
201.1351 89415.7 616
208.1202 69794.8 481
209.1046 8819.9 60
210.0891 9788.9 67
211.1205 7303.6 50
226.1314 10221.9 70
243.1576 26811.2 184
266.1627 38963.7 268
269.1371 7281.1 50
294.159 17631.4 121
308.1845 19472.7 134
312.1695 10290.8 71
326.1959 20213.4 139
338.1594 7284.4 50
353.1845 19924.5 137
370.2534 6720.8 46
//
