ACCESSION: MSBNK-Eawag-EQ324857
RECORD_TITLE: MCLY; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.715 min
AC$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: splash10-066r-3900000000-55f01a41cff8a64011a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0453 C3H6NO- 1 72.0455 -2.03
74.0247 C2H4NO2- 1 74.0248 -0.39
82.0299 C4H4NO- 1 82.0298 1.22
82.0662 C5H8N- 1 82.0662 0.09
83.025 C3H3N2O- 1 83.0251 -1.36
84.0454 C4H6NO- 1 84.0455 -0.58
87.0564 C3H7N2O- 1 87.0564 -0.18
93.0345 C6H5O- 1 93.0346 -0.91
95.0251 C4H3N2O- 1 95.0251 -0.16
97.0407 C4H5N2O- 1 97.0407 -0.02
108.0213 C6H4O2- 1 108.0217 -3.79
108.033 C5H4N2O- 1 108.0329 0.98
109.0167 C5H3NO2- 1 109.0169 -2.12
109.0408 C5H5N2O- 1 109.0407 0.97
110.0249 C5H4NO2- 1 110.0248 0.96
111.0197 C4H3N2O2- 1 111.02 -2.91
117.0345 C8H5O- 1 117.0346 -0.94
119.0502 C8H7O- 1 119.0502 -0.49
123.0326 C6H5NO2- 1 123.0326 0.02
125.0593 C5H7N3O- 1 125.0595 -1.64
127.0512 C5H7N2O2- 1 127.0513 -0.6
128.0353 C5H6NO3- 1 128.0353 0.16
133.0531 C8H7NO- 1 133.0533 -1.51
144.0449 C9H6NO- 1 144.0455 -3.8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
72.0453 10368.2 162
74.0247 13290.1 208
82.0299 6670.7 104
82.0662 10295.8 161
83.025 5501.8 86
84.0454 14212.2 222
87.0564 9648.8 151
93.0345 18967.7 297
95.0251 11158.3 175
97.0407 5055.4 79
108.0213 6926 108
108.033 7808.7 122
109.0167 11821.8 185
109.0408 40599.3 636
110.0249 41982.7 658
111.0197 9490.7 148
117.0345 38719.9 607
119.0502 63695.8 999
123.0326 7499.9 117
125.0593 10537.3 165
127.0512 10075.3 158
128.0353 12643 198
133.0531 6540.4 102
144.0449 7184.3 112
//
