ACCESSION: MSBNK-Eawag-EQ325157
RECORD_TITLE: MCYR; LC-ESI-QFT; MS2; CE: 120%; 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)
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-015c-4900000000-9d983faabde1d2f08d29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0452 C3H6NO- 1 72.0455 -3.62
73.0408 C2H5N2O- 1 73.0407 0.46
74.0246 C2H4NO2- 1 74.0248 -1.42
82.0296 C4H4NO- 1 82.0298 -3.24
83.0251 C3H3N2O- 1 83.0251 -0.35
84.0454 C4H6NO- 1 84.0455 -0.67
87.0564 C3H7N2O- 1 87.0564 -0.09
93.0347 C6H5O- 1 93.0346 0.97
95.0251 C4H3N2O- 1 95.0251 -0.08
109.041 C5H5N2O- 1 109.0407 2.44
110.0248 C5H4NO2- 1 110.0248 0.19
111.0198 C4H3N2O2- 1 111.02 -2.22
112.0403 C5H6NO2- 1 112.0404 -0.56
119.0502 C8H7O- 1 119.0502 -0.24
126.067 C5H8N3O- 1 126.0673 -2.37
128.0354 C5H6NO3- 1 128.0353 0.28
133.0537 C8H7NO- 1 133.0533 2.62
138.0431 C6H6N2O2- 1 138.0435 -2.72
144.0451 C9H6NO- 1 144.0455 -2.42
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
72.0452 4151.8 47
73.0408 23536.9 267
74.0246 7256.5 82
82.0296 16123.6 183
83.0251 13827.6 157
84.0454 17450.3 198
87.0564 11930.9 135
93.0347 26013.5 295
95.0251 5319.4 60
109.041 35095.7 398
110.0248 31141.9 353
111.0198 8051.2 91
112.0403 6427.1 73
119.0502 87950 999
126.067 15523.8 176
128.0354 13631.9 154
133.0537 10465.3 118
138.0431 5677.8 64
144.0451 21480.2 243
//