ACCESSION: MSBNK-Eawag-EQ324806
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.738 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 1002.5183
MS$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: splash10-0k96-6900000000-14dfe3481a587f2e4c83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0236 C2H4NO2+ 1 74.0237 -0.44
77.0385 C6H5+ 1 77.0386 -0.83
78.0465 C6H6+ 1 78.0464 1.39
79.0542 C6H7+ 1 79.0542 -0.11
80.0495 C5H6N+ 1 80.0495 -0.01
81.0335 C5H5O+ 1 81.0335 0.07
81.0699 C6H9+ 1 81.0699 0.82
82.0288 C4H4NO+ 1 82.0287 1.21
82.0651 C5H8N+ 1 82.0651 -0.11
84.0444 C4H6NO+ 1 84.0444 0.53
85.0285 C4H5O2+ 1 85.0284 0.88
86.06 C4H8NO+ 1 86.06 -0.16
86.0964 C5H12N+ 1 86.0964 -0.44
91.0543 C7H7+ 1 91.0542 0.34
92.0622 C7H8+ 1 92.0621 1.94
93.0699 C7H9+ 1 93.0699 0.29
94.0651 C6H8N+ 1 94.0651 -0.39
95.0492 C6H7O+ 1 95.0491 0.18
96.0444 C5H6NO+ 1 96.0444 0.49
96.0683 C5H8N2+ 1 96.0682 0.74
96.0808 C6H10N+ 1 96.0808 0.24
99.0917 C5H11N2+ 1 99.0917 -0.19
102.0464 C8H6+ 1 102.0464 0.19
103.0542 C8H7+ 1 103.0542 -0.06
104.0619 C8H8+ 1 104.0621 -1.12
105.0448 C6H5N2+ 1 105.0447 0.51
105.0699 C8H9+ 1 105.0699 0.23
106.0526 C6H6N2+ 1 106.0525 0.1
106.0653 C7H8N+ 1 106.0651 1.44
107.0493 C7H7O+ 1 107.0491 1.08
107.0855 C8H11+ 1 107.0855 0
108.0683 C6H8N2+ 1 108.0682 1
108.0808 C7H10N+ 1 108.0808 0.62
109.0648 C7H9O+ 1 109.0648 0.34
110.0601 C6H8NO+ 1 110.06 0.6
113.0232 C5H5O3+ 1 113.0233 -0.71
115.0542 C9H7+ 1 115.0542 0.03
116.0619 C9H8+ 1 116.0621 -1.14
117.0573 C8H7N+ 1 117.0573 -0.38
117.0699 C9H9+ 1 117.0699 -0.01
118.0651 C8H8N+ 1 118.0651 -0.43
119.0492 C8H7O+ 1 119.0491 0.84
119.0604 C7H7N2+ 1 119.0604 0.43
119.0856 C9H11+ 1 119.0855 0.44
120.0572 C8H8O+ 1 120.057 1.72
120.0809 C8H10N+ 1 120.0808 1.29
120.0935 C9H12+ 1 120.0934 1.65
121.076 C7H9N2+ 1 121.076 -0.38
122.06 C7H8NO+ 1 122.06 -0.43
122.084 C7H10N2+ 1 122.0838 1.15
123.0918 C7H11N2+ 1 123.0917 0.87
124.0756 C7H10NO+ 1 124.0757 -0.58
127.0866 C6H11N2O+ 1 127.0866 -0.22
128.0621 C10H8+ 1 128.0621 0.48
129.0699 C10H9+ 1 129.0699 0.04
130.0655 C9H8N+ 1 130.0651 2.91
130.0778 C10H10+ 1 130.0777 0.89
131.0855 C10H11+ 1 131.0855 -0.36
132.0806 C9H10N+ 1 132.0808 -1.48
133.1012 C10H13+ 1 133.1012 0.48
135.0804 C9H11O+ 1 135.0804 -0.35
135.1165 C10H15+ 1 135.1168 -2.44
136.0757 C8H10NO+ 1 136.0757 -0.08
138.055 C7H8NO2+ 1 138.055 0.02
139.0869 C7H11N2O+ 1 139.0866 2.52
141.0699 C11H9+ 1 141.0699 0.46
143.0856 C11H11+ 1 143.0855 0.39
145.1015 C11H13+ 1 145.1012 2.22
146.0603 C9H8NO+ 1 146.06 1.46
146.0964 C10H12N+ 1 146.0964 0.15
149.0711 C8H9N2O+ 1 149.0709 0.91
155.0608 C10H7N2+ 1 155.0604 2.79
155.0857 C12H11+ 1 155.0855 0.99
159.0806 C11H11O+ 1 159.0804 1.08
162.0549 C9H8NO2+ 1 162.055 -0.23
165.0699 C13H9+ 1 165.0699 0.36
166.0777 C13H10+ 1 166.0777 0.23
167.0818 C8H11N2O2+ 1 167.0815 1.99
178.0778 C14H10+ 2 178.0777 0.45
179.0857 C14H11+ 2 179.0855 1.1
180.0936 C14H12+ 2 180.0934 1.32
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
74.0236 24201.6 12
77.0385 66799 34
78.0465 12329 6
79.0542 441969.4 227
80.0495 104123 53
81.0335 12403.4 6
81.0699 35330.8 18
82.0288 26710.6 13
82.0651 211338.7 108
84.0444 210723.7 108
84.0806 6681.7 3
85.0285 28094.5 14
86.06 24141 12
86.0964 138152 71
91.0543 1938216.1 999
92.0622 26255.4 13
93.0577 8378.7 4
93.0699 242284.2 124
94.0651 77390 39
95.0492 560712 289
95.0856 19650.8 10
96.0444 14150.2 7
96.0683 11772 6
96.0808 20464 10
99.0917 114009.3 58
102.0464 45911.2 23
103.0542 1407764.5 725
104.0619 11883.1 6
105.0448 183892.8 94
105.0699 680827.9 350
106.0526 16963 8
106.0653 16796.7 8
107.0493 85645.3 44
107.0855 678914.8 349
108.0683 22560.2 11
108.0808 19903 10
109.0648 137127.9 70
110.0601 41429.7 21
113.0232 56196.4 28
115.0542 186092.5 95
116.0619 32407.8 16
117.0573 19082.5 9
117.0699 116010 59
118.0651 35545.2 18
119.0492 207195 106
119.0604 69719.7 35
119.0856 66035.1 34
120.0572 23603.2 12
120.0809 27643.4 14
120.0935 11181.2 5
121.076 151535.2 78
122.06 15176.4 7
122.084 15729 8
123.0918 17658.6 9
124.0756 7810.2 4
127.0866 358973 185
128.0621 74257.7 38
129.0699 64602.6 33
130.0655 29549.6 15
130.0778 19437.2 10
131.0855 56061.6 28
132.0806 8262.8 4
133.1012 16661.2 8
135.0804 45388.6 23
135.1165 33955.1 17
136.0757 193844 99
138.055 9171.5 4
139.0869 9179.1 4
141.0699 16856.1 8
143.0856 11791.8 6
145.1015 21513.9 11
146.0603 33914.3 17
146.0964 16889.2 8
149.0711 52542.8 27
155.0608 13910.4 7
155.0857 7268.6 3
159.0806 15858.2 8
162.0549 12467.4 6
165.0699 45734.8 23
166.0777 15983.1 8
167.0818 76371 39
178.0778 14127.9 7
179.0857 22401.4 11
180.0936 9780.3 5
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