ACCESSION: MSBNK-Eawag-EQ325155
RECORD_TITLE: MCYR; 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 3251
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
COMMENT: EQ cyanopeptide spectra replaced with more comprehensive acquisition.
CH$NAME: MCYR
CH$NAME: Microcystin YR
CH$NAME: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C52H72N10O13
CH$EXACT_MASS: 1044.5280
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](Cc3ccc(O)cc3)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$IUPAC: InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/m0/s1
CH$LINK: CAS
101064-48-6
CH$LINK: KEGG
C19997
CH$LINK: PUBCHEM
CID:6437088
CH$LINK: INCHIKEY
OWHASZQTEFAUJC-GJRPNUFSSA-N
CH$LINK: CHEMSPIDER
21258165
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 8.062 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 1043.5208
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$SPLASH: splash10-07xr-3900000000-a807296943639ee41e0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0456 C3H6NO- 1 72.0455 1.15
73.0295 C3H5O2- 1 73.0295 0.5
73.0408 C2H5N2O- 1 73.0407 0.87
74.0248 C2H4NO2- 1 74.0248 0.95
82.0299 C4H4NO- 1 82.0298 0.94
83.0251 C3H3N2O- 1 83.0251 0.11
84.0454 C4H6NO- 1 84.0455 -1.13
87.0565 C3H7N2O- 1 87.0564 1.05
93.0347 C6H5O- 1 93.0346 1.22
97.0407 C4H5N2O- 1 97.0407 -0.73
99.0201 C3H3N2O2- 1 99.02 1.43
99.0565 C4H7N2O- 1 99.0564 1.42
107.0501 C7H7O- 1 107.0502 -1.09
109.0407 C5H5N2O- 1 109.0407 -0.08
110.0248 C5H4NO2- 1 110.0248 0.4
111.02 C4H3N2O2- 1 111.02 0.12
112.0405 C5H6NO2- 1 112.0404 1.15
113.0359 C4H5N2O2- 1 113.0357 2.16
113.072 C5H9N2O- 1 113.072 -0.15
119.0502 C8H7O- 1 119.0502 -0.24
120.0452 C7H6NO- 1 120.0455 -1.98
123.0563 C6H7N2O- 1 123.0564 -0.52
124.041 C6H6NO2- 1 124.0404 4.67
124.0515 C5H6N3O- 1 124.0516 -0.71
125.0358 C5H5N2O2- 1 125.0357 1.39
126.0672 C5H8N3O- 1 126.0673 -0.98
127.0509 C5H7N2O2- 1 127.0513 -2.76
128.0354 C5H6NO3- 1 128.0353 0.76
133.0532 C8H7NO- 1 133.0533 -0.59
138.0436 C6H6N2O2- 1 138.0435 0.6
144.0457 C9H6NO- 1 144.0455 1.5
144.0777 C5H10N3O2- 1 144.0779 -1.14
150.0559 C8H8NO2- 1 150.0561 -1.27
153.0672 C7H9N2O2- 1 153.067 1.93
162.0553 C7H6N4O- 2 162.0547 3.85
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
72.0456 11958.7 83
73.0295 5094.4 35
73.0408 52778.7 367
74.0248 15676.5 109
82.0299 19199.8 133
83.0251 28939.6 201
84.0454 18865.4 131
87.0565 21685.3 151
93.0347 18437.6 128
97.0407 8346.9 58
99.0201 18143.2 126
99.0565 31579 220
107.0501 8300.5 57
109.017 5151.9 35
109.0407 116362.5 810
110.0248 70696.9 492
111.02 13979.2 97
112.0405 22308.1 155
113.0359 33402.4 232
113.072 11448.3 79
119.0502 143396.7 999
120.0452 8865.2 61
123.0563 8429.8 58
124.041 23421.3 163
124.0515 18774.7 130
125.0358 6076 42
126.0672 42512 296
127.0509 22551.5 157
128.0354 75752.4 527
133.0532 9382.4 65
138.0436 12688.1 88
144.0457 14979.2 104
144.0777 24927.2 173
150.0559 17404.2 121
153.0672 7061.2 49
162.0553 26823.4 186
//
