ACCESSION: MSBNK-Eawag-EQ324859
RECORD_TITLE: MCLY; 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 3248
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: MCLY
CH$NAME: Microcystin LY
CH$NAME: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C52H71N7O13
CH$EXACT_MASS: 1001.5110
CH$SMILES: COC(Cc1ccccc1)C(C)\C=C(C)\C=C/C2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C2C)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+
CH$LINK: PUBCHEM
CID:6440826
CH$LINK: INCHIKEY
SIGQAYSWORHPPH-GFXLLRAPSA-N
CH$LINK: CHEMSPIDER
4945072
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.715 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 1000.5037
MS$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: splash10-02t9-3900000000-c739792f001e389d834a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0454 C3H6NO- 1 72.0455 -1.39
74.0246 C2H4NO2- 1 74.0248 -2.55
82.0296 C4H4NO- 1 82.0298 -2.68
82.0661 C5H8N- 1 82.0662 -1.22
83.025 C3H3N2O- 1 83.0251 -0.44
84.0455 C4H6NO- 1 84.0455 0.05
93.0344 C6H5O- 1 93.0346 -2.55
95.0247 C4H3N2O- 1 95.0251 -4.57
97.0404 C4H5N2O- 1 97.0407 -3.17
108.0329 C5H4N2O- 1 108.0329 -0.36
109.0167 C5H3NO2- 1 109.0169 -2.33
109.0408 C5H5N2O- 1 109.0407 0.34
110.0248 C5H4NO2- 1 110.0248 0.61
110.0356 C4H4N3O- 1 110.036 -3.44
112.0403 C5H6NO2- 1 112.0404 -1.17
117.0347 C8H5O- 1 117.0346 0.82
119.0502 C8H7O- 1 119.0502 -0.62
124.0402 C6H6NO2- 1 124.0404 -1.3
127.0519 C5H7N2O2- 1 127.0513 4.56
128.0355 C5H6NO3- 1 128.0353 1.11
133.0532 C8H7NO- 1 133.0533 -0.47
144.0453 C9H6NO- 1 144.0455 -1.04
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
72.0454 9680.5 138
74.0246 14727.9 210
82.0296 11295.3 161
82.0661 17280.4 247
83.025 7131.6 102
84.0455 15770.5 225
93.0344 13045.8 186
95.0247 7812.5 111
97.0404 11310.2 161
108.0329 10577 151
109.0167 9922.7 141
109.0408 43711.9 625
110.0248 45734.1 654
110.0356 13490 192
112.0403 6864.7 98
117.0347 32816.7 469
119.0502 69841.1 999
124.0402 11972.5 171
127.0519 7840.1 112
128.0355 11320.6 161
133.0532 8789.5 125
144.0453 4986.5 71
//
