ACCESSION: MSBNK-Eawag-EQ324708
RECORD_TITLE: MCLF; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.318 min
AC$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: splash10-0k96-7900000000-1402b25854ce46d5d1c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0335 C4H5O+ 1 69.0335 -0.19
69.0699 C5H9+ 1 69.0699 0.35
74.0238 C2H4NO2+ 1 74.0237 1.31
77.0385 C6H5+ 1 77.0386 -1.13
78.0464 C6H6+ 1 78.0464 -0.08
79.0542 C6H7+ 1 79.0542 -0.2
80.0494 C5H6N+ 1 80.0495 -0.48
81.0337 C5H5O+ 1 81.0335 2.24
81.0446 C4H5N2+ 1 81.0447 -1.47
81.0573 C5H7N+ 1 81.0573 0.48
81.07 C6H9+ 1 81.0699 1.29
82.0288 C4H4NO+ 1 82.0287 0.28
82.0651 C5H8N+ 1 82.0651 -0.01
84.0444 C4H6NO+ 1 84.0444 0.17
85.0284 C4H5O2+ 1 85.0284 0.52
86.0601 C4H8NO+ 1 86.06 0.55
86.0964 C5H12N+ 1 86.0964 -0.17
91.0543 C7H7+ 1 91.0542 0.6
92.0619 C7H8+ 1 92.0621 -1.88
93.0575 C6H7N+ 1 93.0573 2.13
93.07 C7H9+ 1 93.0699 0.86
94.0415 C6H6O+ 1 94.0413 2.02
94.0651 C6H8N+ 1 94.0651 0.17
95.0492 C6H7O+ 1 95.0491 0.26
96.0445 C5H6NO+ 1 96.0444 0.72
96.0684 C5H8N2+ 1 96.0682 2.01
96.0807 C6H10N+ 1 96.0808 -0.87
99.0917 C5H11N2+ 1 99.0917 -0.04
102.0464 C8H6+ 1 102.0464 -0.41
103.0542 C8H7+ 1 103.0542 0.16
104.0621 C8H8+ 1 104.0621 0.57
105.0448 C6H5N2+ 1 105.0447 0.43
105.0699 C8H9+ 1 105.0699 0.23
106.0527 C6H6N2+ 1 106.0525 1.39
107.0855 C8H11+ 1 107.0855 0.07
108.0683 C6H8N2+ 1 108.0682 1.28
108.0808 C7H10N+ 1 108.0808 0.62
109.0649 C7H9O+ 1 109.0648 1.04
110.0603 C6H8NO+ 1 110.06 1.98
113.0234 C5H5O3+ 1 113.0233 0.85
115.0542 C9H7+ 1 115.0542 -0.24
116.0625 C9H8+ 1 116.0621 3.86
117.0575 C8H7N+ 1 117.0573 1.45
117.0699 C9H9+ 1 117.0699 -0.21
118.0651 C8H8N+ 1 118.0651 -0.24
119.0605 C7H7N2+ 1 119.0604 1.26
119.0855 C9H11+ 1 119.0855 0.06
120.0808 C8H10N+ 1 120.0808 0.15
121.076 C7H9N2+ 1 121.076 -0.26
127.0866 C6H11N2O+ 1 127.0866 0.08
128.062 C10H8+ 1 128.0621 -0.72
129.0699 C10H9+ 1 129.0699 0.4
130.0652 C9H8N+ 1 130.0651 0.8
130.078 C10H10+ 1 130.0777 2.3
131.0734 C9H9N+ 1 131.073 3.38
131.0856 C10H11+ 1 131.0855 0.57
135.0807 C9H11O+ 1 135.0804 1.8
135.1167 C10H15+ 1 135.1168 -0.97
141.0697 C11H9+ 1 141.0699 -1.6
143.0856 C11H11+ 1 143.0855 0.28
144.0811 C10H10N+ 1 144.0808 2.12
145.0647 C10H9O+ 1 145.0648 -0.45
145.101 C11H13+ 1 145.1012 -1.04
146.0963 C10H12N+ 1 146.0964 -0.68
149.0712 C8H9N2O+ 1 149.0709 1.73
155.0601 C10H7N2+ 1 155.0604 -1.63
160.1126 C11H14N+ 1 160.1121 3.47
165.0698 C13H9+ 1 165.0699 -0.75
166.0775 C13H10+ 1 166.0777 -1.14
167.0823 C8H11N2O2+ 1 167.0815 4.64
178.078 C14H10+ 2 178.0777 1.39
179.0858 H13N5O6+ 2 179.086 -1.05
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
69.0335 39234.5 22
69.0699 24263.9 13
74.0238 27792.3 15
77.0385 87902.5 50
78.0464 16697.2 9
79.0542 459253.7 261
80.0494 129589.1 73
81.0337 18584.8 10
81.0446 13078.4 7
81.0573 14142.6 8
81.07 31632.2 18
82.0288 40561.2 23
82.0651 177676.4 101
84.0444 219081 124
85.0284 23563.9 13
86.0601 20925.1 11
86.0964 81363 46
91.0543 1612263.2 918
92.0619 36086.8 20
93.0575 16237.5 9
93.07 240542.7 136
94.0415 7498.5 4
94.0651 68888.3 39
95.0492 858051 488
95.0856 12232.5 6
96.0445 14184.1 8
96.0684 17099.9 9
96.0807 14030.5 7
99.0917 67073.9 38
102.0464 64891.8 36
103.0542 1754071.9 999
104.0621 11261.7 6
105.0448 305708.3 174
105.0699 621072.4 353
106.0527 22366.4 12
107.0855 409551 233
108.0683 22673 12
108.0808 15218.1 8
109.0649 123722 70
110.0603 23110.7 13
113.0234 38771.5 22
115.0542 204548.1 116
116.0625 34315.4 19
117.0575 14227.9 8
117.0699 88052.7 50
118.0651 24681.6 14
119.0605 71507.9 40
119.0855 51045.1 29
120.057 21208.8 12
120.0808 567265.1 323
121.076 126294.3 71
127.0866 190119.3 108
128.062 112001.8 63
129.0699 68902.2 39
130.0652 66083.2 37
130.078 13573.5 7
131.0734 10094.3 5
131.0856 43806.8 24
135.0807 17284.8 9
135.1167 13581.1 7
141.0697 17858.8 10
143.0856 10553.7 6
144.0811 10876.8 6
145.0647 16727.5 9
145.101 13972.8 7
146.0963 14922.3 8
149.0712 25837.8 14
155.0601 13650 7
160.1126 6296.2 3
165.0698 65733.4 37
166.0775 15636.5 8
167.0823 29858.1 17
178.078 25199.8 14
179.0858 24318 13
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