ACCESSION: MSBNK-Eawag-EQ324706
RECORD_TITLE: MCLF; 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 3247
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: MCLF
CH$NAME: Microcystin LF
CH$NAME: 15-benzyl-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C52H71N7O12
CH$EXACT_MASS: 985.5161
CH$SMILES: COC(Cc1ccccc1)C(C)/C=C(C)/C=C/C2NC(=O)C(Cc3ccccc3)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C2C)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+
CH$LINK: PUBCHEM
CID:6442256
CH$LINK: INCHIKEY
FEVBMCJUKWWWBT-BNIOFCGNSA-N
CH$LINK: CHEMSPIDER
4946344
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.318 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 986.5233
MS$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: splash10-0zfu-5900000000-676b6ccab76cb01e3c77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0335 C4H5O+ 1 69.0335 0.36
69.07 C5H9+ 1 69.0699 1.57
70.0651 C4H8N+ 1 70.0651 0.3
74.0235 C2H4NO2+ 1 74.0237 -2.19
77.0385 C6H5+ 1 77.0386 -1.13
79.0542 C6H7+ 1 79.0542 -0.3
80.0495 C5H6N+ 1 80.0495 -0.1
81.0335 C5H5O+ 1 81.0335 0.64
81.057 C5H7N+ 1 81.0573 -3.29
81.0699 C6H9+ 1 81.0699 -0.31
82.0287 C4H4NO+ 1 82.0287 -0.1
82.0651 C5H8N+ 1 82.0651 0.17
84.0444 C4H6NO+ 1 84.0444 0.53
85.0283 C4H5O2+ 1 85.0284 -1.72
86.06 C4H8NO+ 1 86.06 0.1
86.0964 C5H12N+ 1 86.0964 -0.17
91.0543 C7H7+ 1 91.0542 0.26
92.0621 C7H8+ 1 92.0621 0.28
93.0699 C7H9+ 1 93.0699 0.37
94.0651 C6H8N+ 1 94.0651 0.17
95.0492 C6H7O+ 1 95.0491 0.18
96.0681 C5H8N2+ 1 96.0682 -1.16
96.0808 C6H10N+ 1 96.0808 0.56
97.076 C5H9N2+ 1 97.076 -0.23
99.0916 C5H11N2+ 1 99.0917 -0.35
102.0465 C8H6+ 1 102.0464 0.79
102.0549 C4H8NO2+ 1 102.055 -0.42
103.0542 C8H7+ 1 103.0542 0.01
105.0448 C6H5N2+ 1 105.0447 0.65
105.0699 C8H9+ 1 105.0699 0.16
106.0525 C6H6N2+ 1 106.0525 -0.4
106.0651 C7H8N+ 1 106.0651 -0.29
107.0855 C8H11+ 1 107.0855 -0.14
108.0682 C6H8N2+ 1 108.0682 -0.2
108.0809 C7H10N+ 1 108.0808 1.04
109.0648 C7H9O+ 1 109.0648 -0.29
110.06 C6H8NO+ 1 110.06 -0.03
110.0965 C7H12N+ 1 110.0964 1.01
113.0233 C5H5O3+ 1 113.0233 -0.57
115.0542 C9H7+ 1 115.0542 0.16
116.0621 C9H8+ 1 116.0621 0.11
117.0572 C8H7N+ 1 117.0573 -0.83
117.0699 C9H9+ 1 117.0699 0.25
118.065 C8H8N+ 1 118.0651 -1.34
119.0602 C7H7N2+ 1 119.0604 -1.11
119.0731 C8H9N+ 1 119.073 0.85
119.0857 C9H11+ 1 119.0855 1.41
120.0808 C8H10N+ 1 120.0808 0.02
121.0759 C7H9N2+ 1 121.076 -0.63
122.06 C7H8NO+ 1 122.06 -0.37
122.0837 C7H10N2+ 1 122.0838 -1.16
122.0965 C8H12N+ 1 122.0964 0.75
123.0914 C7H11N2+ 1 123.0917 -2.23
127.0866 C6H11N2O+ 1 127.0866 -0.1
128.0621 C10H8+ 1 128.0621 0.59
129.0699 C10H9+ 1 129.0699 0.51
130.0652 C9H8N+ 1 130.0651 0.8
130.0779 C10H10+ 1 130.0777 1.72
131.0729 C9H9N+ 1 131.073 -0.58
131.0857 C10H11+ 1 131.0855 1.27
133.1008 C10H13+ 1 133.1012 -2.96
135.0804 C9H11O+ 1 135.0804 -0.57
135.1166 C10H15+ 1 135.1168 -1.99
138.0551 C7H8NO2+ 1 138.055 0.91
139.0868 C7H11N2O+ 1 139.0866 1.53
141.0696 C11H9+ 1 141.0699 -2.03
142.0776 C11H10+ 1 142.0777 -0.92
143.0731 C10H9N+ 1 143.073 1.15
143.0856 C11H11+ 1 143.0855 0.17
144.0808 C10H10N+ 1 144.0808 0.01
145.1014 C11H13+ 1 145.1012 1.38
146.0605 C9H8NO+ 1 146.06 3.34
146.0965 C10H12N+ 1 146.0964 0.78
149.071 C8H9N2O+ 1 149.0709 0.2
152.0613 C12H8+ 1 152.0621 -4.83
155.0609 C10H7N2+ 1 155.0604 3.29
158.0966 C11H12N+ 1 158.0964 0.82
165.0699 C13H9+ 1 165.0699 0.36
167.0818 C8H11N2O2+ 1 167.0815 1.63
178.0781 H12N5O6+ 2 178.0782 -0.69
179.0859 H13N5O6+ 2 179.086 -0.62
180.0931 C14H12+ 2 180.0934 -1.13
195.0766 C9H11N2O3+ 1 195.0764 1.03
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
69.0335 50098.1 28
69.07 22614.4 12
70.0651 7483.7 4
74.0235 26788.4 15
77.0385 66704 38
79.0542 445838.6 254
80.0495 114107 65
81.0335 16219.2 9
81.057 11133.4 6
81.0699 24295.9 13
82.0287 47778.3 27
82.0651 216337.9 123
84.0444 252266.3 144
84.0806 11636.9 6
85.0283 32445.7 18
86.06 27209.4 15
86.0964 169643.3 96
91.0543 1446486 826
92.0621 29918.3 17
93.0574 12774.8 7
93.0699 286101.5 163
94.0651 77672.5 44
95.0492 639499.4 365
95.0855 20066 11
96.0681 6530 3
96.0808 19143 10
97.076 9088.3 5
99.0916 102094.7 58
102.0465 50684.6 28
102.0549 15786.7 9
103.0542 1749139.1 999
105.0448 194170.1 110
105.0699 756608.1 432
106.0525 14752.6 8
106.0651 8905.6 5
107.0491 10604.3 6
107.0855 687462.4 392
108.0682 24581.5 14
108.0809 18094.7 10
109.0648 140891.6 80
109.076 6967.4 3
110.06 38784.3 22
110.0965 10988.4 6
113.0233 58472.5 33
115.0542 203207 116
116.0621 34947.8 19
117.0572 16563.9 9
117.0699 104531.3 59
118.065 20730.2 11
119.0602 83724.4 47
119.0731 7988.4 4
119.0857 57339.5 32
120.0571 23132.4 13
120.0808 763094.7 435
121.0759 150661.4 86
122.06 18743.9 10
122.0837 12899.2 7
122.0965 13186.5 7
123.0914 13818.3 7
127.0866 356878 203
128.0621 107545.2 61
129.0699 67647.4 38
130.0652 77872.6 44
130.0779 23994.5 13
131.0729 11798.4 6
131.0857 65956.8 37
133.1008 10777.7 6
135.0804 51648.9 29
135.1166 27930 15
138.0551 13255.4 7
139.0868 9982.6 5
141.0696 26900.1 15
142.0776 11104.9 6
143.0731 19694.2 11
143.0856 16731.6 9
144.0808 11438.5 6
145.1014 23288.7 13
146.0605 18687.3 10
146.0965 23651.5 13
149.071 50957.2 29
152.0613 10463.6 5
155.0609 16195.7 9
158.0966 19002.8 10
165.0699 63173.3 36
167.0818 81194.6 46
178.0781 17771.3 10
179.0859 24413.1 13
180.0931 8355.2 4
195.0766 23487.9 13
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