ACCESSION: MSBNK-Eawag-EQ324709
RECORD_TITLE: MCLF; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0k96-7900000000-b1cebc80364cabcda83f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0335 C4H5O+ 1 69.0335 -0.3
69.0698 C5H9+ 1 69.0699 -0.97
74.0236 C2H4NO2+ 1 74.0237 -0.54
77.0385 C6H5+ 1 77.0386 -0.63
78.0464 C6H6+ 1 78.0464 0.61
79.0542 C6H7+ 1 79.0542 -0.3
80.0495 C5H6N+ 1 80.0495 -0.1
81.0334 C5H5O+ 1 81.0335 -1.43
81.0445 C4H5N2+ 1 81.0447 -2.41
81.0572 C5H7N+ 1 81.0573 -1.03
81.07 C6H9+ 1 81.0699 1.29
82.0288 C4H4NO+ 1 82.0287 1.3
82.0651 C5H8N+ 1 82.0651 0.08
84.0444 C4H6NO+ 1 84.0444 0.35
85.0286 C4H5O2+ 1 85.0284 1.78
86.0601 C4H8NO+ 1 86.06 0.37
86.0964 C5H12N+ 1 86.0964 -0.53
91.0543 C7H7+ 1 91.0542 0.51
92.062 C7H8+ 1 92.0621 -0.96
93.0699 C7H9+ 1 93.0699 0.37
94.0651 C6H8N+ 1 94.0651 0.01
95.0492 C6H7O+ 1 95.0491 0.18
96.0683 C5H8N2+ 1 96.0682 0.66
96.0808 C6H10N+ 1 96.0808 0.24
99.0916 C5H11N2+ 1 99.0917 -0.96
102.0464 C8H6+ 1 102.0464 0.04
103.0542 C8H7+ 1 103.0542 0.08
104.062 C8H8+ 1 104.0621 -0.02
105.0448 C6H5N2+ 1 105.0447 0.43
105.0699 C8H9+ 1 105.0699 0.38
106.0524 C6H6N2+ 1 106.0525 -1.05
106.0653 C7H8N+ 1 106.0651 1.51
106.0779 C8H10+ 1 106.0777 1.48
107.0855 C8H11+ 1 107.0855 -0.35
108.0681 C6H8N2+ 1 108.0682 -0.91
108.0807 C7H10N+ 1 108.0808 -0.44
109.0649 C7H9O+ 1 109.0648 1.11
110.0602 C6H8NO+ 1 110.06 1.01
113.0233 C5H5O3+ 1 113.0233 -0.16
115.0542 C9H7+ 1 115.0542 -0.44
116.062 C9H8+ 1 116.0621 -0.28
117.0574 C8H7N+ 1 117.0573 1.06
117.0699 C9H9+ 1 117.0699 0.31
118.0649 C8H8N+ 1 118.0651 -2.24
119.0603 C7H7N2+ 1 119.0604 -0.28
119.0731 C8H9N+ 1 119.073 1.17
119.0857 C9H11+ 1 119.0855 1.28
120.0808 C8H10N+ 1 120.0808 0.27
121.076 C7H9N2+ 1 121.076 -0.26
122.0836 C7H10N2+ 1 122.0838 -1.79
127.0866 C6H11N2O+ 1 127.0866 -0.16
128.0498 C9H6N+ 1 128.0495 2.76
128.0621 C10H8+ 1 128.0621 0.12
129.0698 C10H9+ 1 129.0699 -0.67
130.065 C9H8N+ 1 130.0651 -0.96
131.0734 C9H9N+ 1 131.073 3.27
131.0855 C10H11+ 1 131.0855 -0.48
135.0802 C9H11O+ 1 135.0804 -1.47
135.1165 C10H15+ 1 135.1168 -2.33
141.0697 C11H9+ 1 141.0699 -1.38
143.0729 C10H9N+ 1 143.073 -0.23
144.0804 C10H10N+ 1 144.0808 -2.75
145.0649 C10H9O+ 1 145.0648 0.91
146.0962 C10H12N+ 1 146.0964 -1.42
149.0704 C8H9N2O+ 1 149.0709 -3.69
155.06 C10H7N2+ 1 155.0604 -2.42
165.0699 C13H9+ 1 165.0699 0.08
167.0832 C8H11N2O2+ NA 167.0815 10.4
178.078 C14H10+ 2 178.0777 1.39
179.0856 C14H11+ 2 179.0855 0.34
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
69.0335 34748.1 20
69.0698 13656.8 7
74.0236 22592.4 13
77.0385 89230.8 51
78.0464 12554.4 7
79.0542 445333.1 259
80.0495 114636.9 66
81.0334 13497.2 7
81.0445 13917 8
81.0572 8756.7 5
81.07 37150.8 21
82.0288 40293.1 23
82.0651 159745.8 92
84.0444 198562.5 115
85.0286 27253 15
86.0601 15892 9
86.0964 77570.6 45
91.0543 1559013.9 906
92.062 31809.4 18
93.0699 207160.5 120
94.0651 67099.2 39
95.0492 823938.8 479
95.0855 20872 12
96.0683 10622 6
96.0808 13619.3 7
99.0916 56070.9 32
102.0464 53753.4 31
103.0542 1717615.9 999
104.062 12510.8 7
105.0448 296066.9 172
105.0699 607877.1 353
106.0524 24281.9 14
106.0653 12771.2 7
106.0779 9512.7 5
107.0489 8253.6 4
107.0604 14225 8
107.0855 389007.6 226
108.0681 15401.1 8
108.0807 12888.6 7
109.0649 112907.8 65
110.0602 23700.2 13
113.0233 48100.3 27
115.0542 176162.5 102
116.062 35936.9 20
117.0574 8727.1 5
117.0699 75941.6 44
118.0649 21680 12
119.0603 64540 37
119.0731 8974.7 5
119.0857 41399.2 24
120.0567 17560.7 10
120.0808 503264.5 292
121.076 133679.4 77
122.0836 15614.7 9
127.0866 164257 95
128.0498 11407 6
128.0621 94931.3 55
129.0698 62598.9 36
130.065 72347.8 42
131.0734 11755.2 6
131.0855 40703.9 23
135.0802 20248.6 11
135.1165 6200.3 3
141.0697 19240.6 11
143.0729 20285 11
144.0804 12790.9 7
145.0649 14830.8 8
146.0962 15887 9
149.0704 22210.6 12
155.06 18136.7 10
165.0699 68799.9 40
167.0832 26198 15
178.078 26592.1 15
179.0856 25320.3 14
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