ACCESSION: MSBNK-Eawag-EQ324856
RECORD_TITLE: MCLY; 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 3248
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$NAME: MCLY
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 10.715 min
AC$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: splash10-02vi-3900000000-c8a8a4f700118bb695f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0455 C3H6NO- 1 72.0455 -0.33
73.0294 C3H5O2- 1 73.0295 -1.38
74.0247 C2H4NO2- 1 74.0248 -0.18
80.0507 C5H6N- 1 80.0506 1.77
82.0299 C4H4NO- 1 82.0298 0.85
82.0662 C5H8N- 1 82.0662 -0.29
83.0251 C3H3N2O- 1 83.0251 -0.35
84.0454 C4H6NO- 1 84.0455 -0.94
87.0563 C3H7N2O- 1 87.0564 -0.79
93.0344 C6H5O- 1 93.0346 -1.65
95.025 C4H3N2O- 1 95.0251 -1.2
96.0455 C5H6NO- 1 96.0455 0.01
96.0819 C6H10N- 1 96.0819 0.48
97.0406 C4H5N2O- 1 97.0407 -1.36
108.021 C4H2N3O- NA 108.0203 6.02
108.033 C5H4N2O- 1 108.0329 0.77
109.0167 C5H3NO2- 1 109.0169 -1.84
109.0406 C5H5N2O- 1 109.0407 -1.06
110.0248 C5H4NO2- 1 110.0248 0.47
110.0361 C4H4N3O- 1 110.036 1
111.0199 C4H3N2O2- 1 111.02 -0.64
112.0405 C5H6NO2- 1 112.0404 0.46
112.0767 C6H10NO- 1 112.0768 -0.5
117.0343 C8H5O- 1 117.0346 -2.31
119.0502 C8H7O- 1 119.0502 -0.3
123.0328 C6H5NO2- 1 123.0326 1.51
124.0403 C6H6NO2- 1 124.0404 -0.56
125.0593 C5H7N3O- 1 125.0595 -1.21
127.0512 C5H7N2O2- 1 127.0513 -0.6
128.0353 C5H6NO3- 1 128.0353 -0.32
129.1033 C6H13N2O- 1 129.1033 -0.22
133.0532 C8H7NO- 1 133.0533 -0.82
138.0432 C6H6N2O2- 1 138.0435 -2.27
144.0451 C9H6NO- 1 144.0455 -2.63
150.0563 C8H8NO2- 1 150.0561 1.37
165.1026 C7H11N5- 2 165.102 3.88
182.1288 C7H14N6- 1 182.1285 1.47
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
72.0455 10479.3 106
73.0294 5853.6 59
74.0247 16621.8 168
80.0507 8466.1 85
82.0299 16918.1 171
82.0662 20993.8 213
83.0251 9108.2 92
84.0454 20197.7 205
87.0563 16506.5 167
93.0344 12844.7 130
95.025 6355.1 64
96.0455 11956.9 121
96.0819 5738.9 58
97.0406 8957.4 90
108.021 7823.1 79
108.033 13502.5 137
109.0167 10702.9 108
109.0406 38379.2 389
110.0248 70179 712
110.0361 5319.5 54
111.0199 5457 55
112.0405 8899.4 90
112.0767 7139 72
117.0343 27384.9 278
119.0502 98391.9 999
123.0328 8565.9 86
124.0403 23761 241
125.0593 16733.2 169
127.0512 18030.2 183
128.0353 23374.5 237
129.1033 22258.5 225
133.0532 14355.6 145
138.0432 4996.7 50
144.0451 9085.8 92
150.0563 9278.3 94
165.1026 7894.5 80
182.1288 17508.8 177
//