ACCESSION: MSBNK-Eawag-EQ325156
RECORD_TITLE: MCYR; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014i-4900000000-13e0338c697cf5e1509d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0454 C3H6NO- 1 72.0455 -1.5
73.0408 C2H5N2O- 1 73.0407 1.19
82.0299 C4H4NO- 1 82.0298 0.94
83.0251 C3H3N2O- 1 83.0251 0.3
84.0455 C4H6NO- 1 84.0455 -0.13
87.0565 C3H7N2O- 1 87.0564 1.58
93.0347 C6H5O- 1 93.0346 1.22
97.0405 C4H5N2O- 1 97.0407 -2.38
99.0202 C3H3N2O2- 1 99.02 2.28
99.0567 C4H7N2O- 1 99.0564 3.5
109.0406 C5H5N2O- 1 109.0407 -0.85
110.0248 C5H4NO2- 1 110.0248 0.06
111.0198 C4H3N2O2- 1 111.02 -1.47
112.0402 C5H6NO2- 1 112.0404 -1.37
113.0355 C4H5N2O2- 1 113.0357 -1.22
119.0502 C8H7O- 1 119.0502 -0.36
120.0458 C7H6NO- 1 120.0455 2.47
124.0404 C6H6NO2- 1 124.0404 -0.31
124.0509 C3H4N6- 1 124.0503 4.89
126.0674 C5H8N3O- 1 126.0673 0.65
128.0354 C5H6NO3- 1 128.0353 0.4
133.0531 C8H7NO- 1 133.0533 -1.28
144.0451 C9H6NO- 1 144.0455 -2.74
144.0778 C5H10N3O2- 1 144.0779 -0.19
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
72.0454 10031.7 89
73.0408 32952.7 294
82.0299 17133.5 153
83.0251 16102.5 143
84.0455 19586.7 175
87.0565 10064.4 89
93.0347 25656 229
97.0405 9865.9 88
99.0202 9825 87
99.0567 7652.2 68
109.0406 43223.6 386
110.0248 41334.5 369
111.0198 6628.8 59
112.0402 10576.2 94
113.0355 14755.9 131
119.0502 111791.7 999
120.0458 13163.4 117
124.0404 11725.7 104
124.0509 4845.5 43
126.0674 23072.9 206
128.0354 14639.9 130
133.0531 11884 106
144.0451 16585.5 148
144.0778 7673.3 68
//
