ACCESSION: MSBNK-Eawag-EQ325159
RECORD_TITLE: MCYR; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014i-4900000000-757eae23082e6d3db714
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0453 C3H6NO- 1 72.0455 -3.09
73.0409 C2H5N2O- 1 73.0407 2.44
74.0246 C2H4NO2- 1 74.0248 -1.52
82.0298 C4H4NO- 1 82.0298 -1.01
83.0251 C3H3N2O- 1 83.0251 -0.26
84.0455 C4H6NO- 1 84.0455 0.51
87.0562 C3H7N2O- 1 87.0564 -1.67
93.0345 C6H5O- 1 93.0346 -0.59
95.0248 C4H3N2O- 1 95.0251 -2.56
97.0405 C4H5N2O- 1 97.0407 -1.99
99.02 C3H3N2O2- 1 99.02 -0.5
109.041 C5H5N2O- 1 109.0407 2.58
110.0249 C5H4NO2- 1 110.0248 1.23
111.0203 C4H3N2O2- 1 111.02 2.45
113.0357 C4H5N2O2- 1 113.0357 0.54
117.0342 C8H5O- 1 117.0346 -2.89
119.0503 C8H7O- 1 119.0502 0.6
120.0457 C7H6NO- 1 120.0455 1.64
123.0327 C6H5NO2- 1 123.0326 0.95
124.0399 C6H6NO2- 1 124.0404 -3.94
126.0674 C5H8N3O- 1 126.0673 0.89
127.0511 C5H7N2O2- 1 127.0513 -1.2
128.0349 C5H6NO3- 1 128.0353 -3.41
133.0533 C8H7NO- 1 133.0533 -0.13
134.0607 C8H8NO- 1 134.0611 -3.31
144.045 C9H6NO- 1 144.0455 -3.69
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
72.0453 4697.8 42
73.0409 27691.6 248
74.0246 8935.7 80
82.0298 10994.4 98
83.0251 19110.9 171
84.0455 10859.2 97
87.0562 7405.4 66
93.0345 19583.6 175
95.0248 6278.6 56
97.0405 8799.2 78
99.02 6947.1 62
109.041 23638.1 211
110.0249 35611.4 319
111.0203 5680.3 50
113.0357 11944.2 107
117.0342 8218.6 73
119.0503 111494.1 999
120.0457 5219.5 46
123.0327 4879.1 43
124.0399 7903.7 70
126.0674 8832.1 79
127.0511 6369.3 57
128.0349 6839.9 61
133.0533 9603.4 86
134.0607 5263 47
144.045 16215.6 145
//
