ACCESSION: MSBNK-Eawag-EQ324808
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.738 min
AC$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: splash10-0k96-8900000000-c5c2cc208d6dc4d05c1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0236 C2H4NO2+ 1 74.0237 -1.16
77.0385 C6H5+ 1 77.0386 -0.83
78.0465 C6H6+ 1 78.0464 1.29
79.0542 C6H7+ 1 79.0542 -0.2
80.0494 C5H6N+ 1 80.0495 -0.87
81.0335 C5H5O+ 1 81.0335 -0.02
81.0447 C4H5N2+ 1 81.0447 -0.9
81.0572 C5H7N+ 1 81.0573 -0.75
81.0699 C6H9+ 1 81.0699 0.16
82.0287 C4H4NO+ 1 82.0287 -0.1
82.0651 C5H8N+ 1 82.0651 0.27
84.0444 C4H6NO+ 1 84.0444 0.53
86.0599 C4H8NO+ 1 86.06 -1.67
86.0965 C5H12N+ 1 86.0964 0.36
91.0543 C7H7+ 1 91.0542 0.34
92.0619 C7H8+ 1 92.0621 -1.79
93.0575 C6H7N+ 1 93.0573 2.13
93.0699 C7H9+ 1 93.0699 -0.12
94.0652 C6H8N+ 1 94.0651 0.34
95.0492 C6H7O+ 1 95.0491 0.1
96.0445 C5H6NO+ 1 96.0444 1.04
96.0684 C5H8N2+ 1 96.0682 2.25
96.0808 C6H10N+ 1 96.0808 -0.24
99.0916 C5H11N2+ 1 99.0917 -0.96
102.0465 C8H6+ 1 102.0464 0.71
103.0542 C8H7+ 1 103.0542 -0.06
104.0622 C8H8+ 1 104.0621 1.15
105.0448 C6H5N2+ 1 105.0447 0.36
105.0699 C8H9+ 1 105.0699 0.09
106.0524 C6H6N2+ 1 106.0525 -0.98
106.0651 C7H8N+ 1 106.0651 -0.07
107.0491 C7H7O+ 1 107.0491 -0.13
107.0855 C8H11+ 1 107.0855 0
108.0682 C6H8N2+ 1 108.0682 0.08
108.0808 C7H10N+ 1 108.0808 0.41
109.0647 C7H9O+ 1 109.0648 -0.64
110.0599 C6H8NO+ 1 110.06 -1.07
113.0234 C5H5O3+ 1 113.0233 0.78
115.0542 C9H7+ 1 115.0542 -0.17
116.0619 C9H8+ 1 116.0621 -1.66
117.0572 C8H7N+ 1 117.0573 -0.96
117.0698 C9H9+ 1 117.0699 -0.73
118.0649 C8H8N+ 1 118.0651 -1.79
119.0491 C8H7O+ 1 119.0491 0
119.0603 C7H7N2+ 1 119.0604 -0.92
119.0852 C9H11+ 1 119.0855 -2.76
120.057 C8H8O+ 1 120.057 -0.06
120.0807 C8H10N+ 1 120.0808 -0.68
120.0938 C9H12+ 1 120.0934 3.55
121.076 C7H9N2+ 1 121.076 -0.07
122.0837 C7H10N2+ 1 122.0838 -1.35
127.0866 C6H11N2O+ 1 127.0866 -0.16
128.0621 C10H8+ 1 128.0621 0.24
129.07 C10H9+ 1 129.0699 0.75
130.0652 C9H8N+ 1 130.0651 0.21
130.0776 C10H10+ 1 130.0777 -0.75
131.0858 C10H11+ 1 131.0855 2.31
133.101 C10H13+ 1 133.1012 -1.47
135.0806 C9H11O+ 1 135.0804 0.9
135.1165 C10H15+ 1 135.1168 -2.67
136.0757 C8H10NO+ 1 136.0757 0.26
144.0445 C9H6NO+ 1 144.0444 0.7
144.0809 C10H10N+ 1 144.0808 0.54
146.06 C9H8NO+ 1 146.06 0
149.0708 C8H9N2O+ 1 149.0709 -1.24
155.0601 C10H7N2+ 1 155.0604 -1.93
159.068 C10H9NO+ 1 159.0679 0.91
159.0802 C11H11O+ 1 159.0804 -1.32
165.07 C13H9+ 1 165.0699 0.45
166.0778 C13H10+ 1 166.0777 0.69
167.0816 C8H11N2O2+ 1 167.0815 0.35
178.0779 C14H10+ 2 178.0777 1.31
179.0855 C14H11+ 2 179.0855 -0.35
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
74.0236 22073.9 10
77.0385 85172.8 40
78.0465 10774.6 5
79.0542 424291.8 200
80.0494 120938.3 57
81.0335 12269.7 5
81.0447 9679.2 4
81.0572 13944 6
81.0699 21672.9 10
82.0287 37585.2 17
82.0651 152683.7 71
84.0444 177143.8 83
86.0599 19147.9 9
86.0965 68887.8 32
91.0543 2118810.2 999
92.0619 34982.7 16
93.0575 18256.3 8
93.0699 179195.3 84
94.0652 74388.1 35
95.0492 724543.8 341
95.0857 15517.7 7
96.0445 20020.3 9
96.0684 12947 6
96.0808 14945.1 7
99.0916 58596.4 27
102.0465 60514.7 28
103.0542 1301947 613
104.0622 7675.5 3
105.0448 255266.7 120
105.0699 616851.8 290
106.0524 23704.7 11
106.0651 16272.1 7
107.0491 89620.5 42
107.0604 8706.9 4
107.0855 420993.9 198
108.0682 19938.8 9
108.0808 14694.3 6
109.0647 121851.1 57
110.0599 25199.5 11
113.0234 48154.7 22
115.0542 210168.8 99
116.0619 34721.4 16
117.0572 16226 7
117.0698 96788.4 45
118.0649 32357.4 15
119.0491 165416.6 77
119.0603 78430.4 36
119.0852 41585.4 19
120.057 16409.2 7
120.0807 31660.5 14
120.0938 16613.3 7
121.076 121129.4 57
122.0837 16793.4 7
127.0866 190295.5 89
128.0621 96108.5 45
129.07 58883.5 27
130.0652 27803.1 13
130.0776 18701.5 8
131.0858 45646.6 21
133.101 10317.9 4
135.0806 23489.8 11
135.1165 9263.1 4
136.0757 97193.5 45
144.0445 7260.6 3
144.0809 12022.8 5
146.06 34812 16
149.0708 25475.5 12
155.0601 17260.8 8
159.068 9333.6 4
159.0802 8666 4
165.07 53906.5 25
166.0778 8077.9 3
167.0816 25191.3 11
178.0779 15058.1 7
179.0855 25779.2 12
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