ACCESSION: MSBNK-Eawag-EQ324704
RECORD_TITLE: MCLF; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0adr-2900000000-b6e76a1e5cd27d5d35eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0335 C4H5O+ 1 69.0335 0.25
69.0699 C5H9+ 1 69.0699 0.69
74.0237 C2H4NO2+ 1 74.0237 0.18
77.0384 C6H5+ 1 77.0386 -2.32
79.0542 C6H7+ 1 79.0542 -0.2
80.0495 C5H6N+ 1 80.0495 -0.29
81.0699 C6H9+ 1 81.0699 0.72
82.0287 C4H4NO+ 1 82.0287 -1.03
82.0651 C5H8N+ 1 82.0651 -0.2
84.0444 C4H6NO+ 1 84.0444 0.44
85.0284 C4H5O2+ 1 85.0284 -0.47
86.0964 C5H12N+ 1 86.0964 -0.26
91.0543 C7H7+ 1 91.0542 0.34
93.07 C7H9+ 1 93.0699 0.86
94.0651 C6H8N+ 1 94.0651 -0.72
95.0491 C6H7O+ 1 95.0491 -0.06
95.0857 C7H11+ 1 95.0855 1.69
96.0807 C6H10N+ 1 96.0808 -1.03
99.0916 C5H11N2+ 1 99.0917 -0.35
102.0549 C4H8NO2+ 1 102.055 -0.72
103.0542 C8H7+ 1 103.0542 -0.06
105.0449 C6H5N2+ 1 105.0447 1.96
105.0699 C8H9+ 1 105.0699 0.38
107.0855 C8H11+ 1 107.0855 0
108.068 C6H8N2+ 1 108.0682 -2.25
108.0806 C7H10N+ 1 108.0808 -1.36
109.0648 C7H9O+ 1 109.0648 -0.15
110.06 C6H8NO+ 1 110.06 -0.65
110.0965 C7H12N+ 1 110.0964 0.66
112.0396 C5H6NO2+ 1 112.0393 2.28
112.0756 C6H10NO+ 1 112.0757 -0.86
113.0233 C5H5O3+ 1 113.0233 -0.5
113.0709 C5H9N2O+ 1 113.0709 -0.6
115.0543 C9H7+ 1 115.0542 0.49
117.0699 C9H9+ 1 117.0699 -0.01
118.065 C8H8N+ 1 118.0651 -1.14
119.0604 C7H7N2+ 1 119.0604 0.24
119.0856 C9H11+ 1 119.0855 0.25
120.0808 C8H10N+ 1 120.0808 0.08
121.0649 C8H9O+ 1 121.0648 0.59
121.076 C7H9N2+ 1 121.076 -0.45
121.1009 C9H13+ 1 121.1012 -2.13
122.06 C7H8NO+ 1 122.06 -0.18
122.0965 C8H12N+ 1 122.0964 0.44
123.0915 C7H11N2+ 1 123.0917 -1.05
124.0759 C7H10NO+ 1 124.0757 1.33
124.1122 C8H14N+ 1 124.1121 0.83
125.0708 C6H9N2O+ 1 125.0709 -1.31
127.0866 C6H11N2O+ 1 127.0866 0.02
128.062 C10H8+ 1 128.0621 -0.6
128.0707 C6H10NO2+ 1 128.0706 0.65
129.0699 C10H9+ 1 129.0699 0.04
130.0502 C5H8NO3+ 1 130.0499 2.3
130.0651 C9H8N+ 1 130.0651 -0.37
131.0855 C10H11+ 1 131.0855 -0.48
132.0809 C9H10N+ 1 132.0808 1.18
133.1012 C10H13+ 1 133.1012 0.48
135.0804 C9H11O+ 1 135.0804 -0.12
135.1168 C10H15+ 1 135.1168 -0.41
136.076 C8H10NO+ 1 136.0757 2.05
138.055 C7H8NO2+ 1 138.055 0.35
139.0868 C7H11N2O+ 1 139.0866 1.42
140.0703 C7H10NO2+ 1 140.0706 -1.91
143.0854 C11H11+ 1 143.0855 -0.57
145.1012 C11H13+ 1 145.1012 0.33
146.06 C9H8NO+ 1 146.06 0
146.0964 C10H12N+ 1 146.0964 -0.16
146.1089 C11H14+ 1 146.109 -0.6
149.0711 C8H9N2O+ 1 149.0709 1.01
150.0542 C6H6N4O+ 2 150.0536 4.23
151.0866 C8H11N2O+ 1 151.0866 0.26
152.1074 C9H14NO+ 1 152.107 2.49
155.0815 C7H11N2O2+ 1 155.0815 -0.33
158.0965 C11H12N+ 1 158.0964 0.62
159.0802 C11H11O+ 1 159.0804 -1.41
159.1172 C12H15+ 1 159.1168 2.28
160.1121 C11H14N+ 1 160.1121 -0.06
162.1276 C11H16N+ 1 162.1277 -0.71
163.1118 C11H15O+ 1 163.1117 0.6
165.0695 C13H9+ 1 165.0699 -2.14
167.0816 C8H11N2O2+ 1 167.0815 0.62
168.0659 C8H10NO3+ 1 168.0655 2.35
173.0964 C12H13O+ 1 173.0961 1.65
176.0704 C10H10NO2+ 1 176.0706 -1.44
179.0856 C14H11+ 2 179.0855 0.17
180.0937 H14N5O6+ 2 180.0939 -1.16
181.1009 C14H13+ 2 181.1012 -1.4
181.1334 C10H17N2O+ 1 181.1335 -0.72
186.0915 C12H12NO+ 1 186.0913 0.7
188.1437 C13H18N+ 1 188.1434 1.74
193.0992 C15H13+ NA 193.1012 -10.07
194.1648 C11H20N3+ 1 194.1652 -1.72
195.0767 C9H11N2O3+ 1 195.0764 1.42
195.1161 H21NO10+ 2 195.116 0.5
196.0606 C9H10NO4+ 1 196.0604 1.03
209.1314 CH23NO10+ 1 209.1316 -1.39
213.0873 C9H13N2O4+ 2 213.087 1.67
218.1547 H22N6O7+ 2 218.1544 1.05
232.0972 C13H14NO3+ 1 232.0968 1.59
246.1492 CH22N6O8+ 3 246.1494 -0.53
249.1235 C13H17N2O3+ 1 249.1234 0.53
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
69.0335 78052.6 47
69.0699 29982.5 18
74.0237 26695.8 16
77.0384 30145.7 18
79.0542 254064 153
80.0495 33594.1 20
81.0699 23492.2 14
82.0287 25836.2 15
82.0651 177920.8 107
84.0444 342068.4 206
84.0807 13353.6 8
85.0284 20574.6 12
86.06 17821.6 10
86.0964 686156.7 414
91.0543 673921.4 407
93.07 371339.8 224
94.0651 40392.1 24
95.0491 176754.3 106
95.0857 34017.7 20
96.0807 25978 15
99.0916 140974.7 85
102.0549 50498.3 30
103.0542 847772.4 512
105.0449 62006.6 37
105.0699 685151.8 414
107.0855 1651894.8 999
108.068 6090.7 3
108.0806 20145.2 12
109.0648 63695.7 38
110.06 110389.5 66
110.0965 19372.7 11
112.0396 16766 10
112.0756 14409.1 8
113.0233 66077.4 39
113.0709 12323.9 7
115.0543 126759.2 76
117.0699 253557 153
118.065 11028.1 6
119.0604 43209.8 26
119.0856 83463.4 50
120.0808 1306845.5 790
121.0649 22903.3 13
121.076 62504.3 37
121.1009 31237.5 18
122.06 24783.3 14
122.0965 40732.1 24
123.0915 32082.5 19
124.0759 48970.7 29
124.1122 53100.9 32
125.0708 14992.8 9
127.0866 1392390 842
128.062 42871.6 25
128.0707 25907.5 15
129.0699 71598.5 43
130.0502 57226.5 34
130.0651 87566.7 52
131.0855 126808.4 76
132.0809 24116.5 14
133.1012 63058.2 38
135.0804 639784.4 386
135.1168 603992.5 365
136.076 14366.1 8
138.055 135755.5 82
139.0868 20052.9 12
140.0703 17745.6 10
143.0854 61773.1 37
145.1012 99323.1 60
146.06 15032.1 9
146.0964 100986.3 61
146.1089 23485 14
149.0711 119870.3 72
150.0542 9845.8 5
151.0866 17599.2 10
152.1074 10666.4 6
155.0815 205012.2 123
158.0965 26343.9 15
159.0802 20042.4 12
159.1172 28105.4 16
160.1121 51544.3 31
162.1276 29409.8 17
163.1118 163676.8 98
165.0695 20971.5 12
167.0816 457641.2 276
168.0659 34524 20
173.0964 28453 17
176.0704 29231.9 17
179.0856 13109.7 7
180.0937 20917.8 12
181.1009 32902.4 19
181.1334 38007 22
186.0915 29286.6 17
188.1437 36359.1 21
193.0992 21930.2 13
194.1648 16808.3 10
195.0767 168438.8 101
195.1161 36677.4 22
196.0606 45679.7 27
209.1314 23826.5 14
213.0873 262193.8 158
218.1547 24832.4 15
232.0972 46259.8 27
246.1492 9557.5 5
249.1235 33218.2 20
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