ACCESSION: MSBNK-Eawag-EQ324858
RECORD_TITLE: MCLY; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-014i-3900000000-93ccbf42f3e83cbe42b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0454 C3H6NO- 1 72.0455 -1.71
74.0247 C2H4NO2- 1 74.0248 -0.8
82.066 C5H8N- 1 82.0662 -3.17
84.0454 C4H6NO- 1 84.0455 -1.4
87.0564 C3H7N2O- 1 87.0564 0.17
93.0346 C6H5O- 1 93.0346 -0.01
95.025 C4H3N2O- 1 95.0251 -1.36
109.0166 C5H3NO2- 1 109.0169 -3.45
109.0407 C5H5N2O- 1 109.0407 -0.22
110.0248 C5H4NO2- 1 110.0248 0.4
112.0403 C5H6NO2- 1 112.0404 -0.49
117.0349 C8H5O- 1 117.0346 2.58
119.0502 C8H7O- 1 119.0502 -0.3
124.0401 C6H6NO2- 1 124.0404 -2.28
125.0593 C5H7N3O- 1 125.0595 -0.97
128.0348 C5H6NO3- 1 128.0353 -4.01
129.1029 C6H13N2O- 1 129.1033 -3.42
133.0536 C8H7NO- 1 133.0533 1.82
144.0451 C9H6NO- 1 144.0455 -2.42
182.1285 C7H14N6- 1 182.1285 -0.04
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
72.0454 9007.1 119
74.0247 9237.5 122
82.066 8470.1 112
84.0454 17519.6 233
87.0564 12131.9 161
93.0346 20633.8 274
95.025 8663.8 115
109.0166 9649.5 128
109.0407 36659 487
110.0248 39278.3 522
112.0403 8511.7 113
117.0349 26557.6 353
119.0502 75109.1 999
124.0401 14955.4 198
125.0593 7967.2 105
128.0348 7471.2 99
129.1029 7932.1 105
133.0536 7528.4 100
144.0451 6490.5 86
182.1285 4174.8 55
//
