ACCESSION: MSBNK-Eawag-EQ324707
RECORD_TITLE: MCLF; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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-ddc656e1e5a9376e2d15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0335 C4H5O+ 1 69.0335 -0.08
69.0699 C5H9+ 1 69.0699 -0.2
74.0236 C2H4NO2+ 1 74.0237 -0.85
77.0385 C6H5+ 1 77.0386 -1.03
79.0542 C6H7+ 1 79.0542 -0.3
80.0494 C5H6N+ 1 80.0495 -0.67
81.0571 C5H7N+ 1 81.0573 -1.97
81.07 C6H9+ 1 81.0699 2.04
82.0288 C4H4NO+ 1 82.0287 0.74
82.0651 C5H8N+ 1 82.0651 -0.11
84.0444 C4H6NO+ 1 84.0444 0.35
84.0806 C5H10N+ 1 84.0808 -2.29
85.0285 C4H5O2+ 1 85.0284 0.79
86.06 C4H8NO+ 1 86.06 -0.16
86.0964 C5H12N+ 1 86.0964 -0.53
91.0543 C7H7+ 1 91.0542 0.43
92.0622 C7H8+ 1 92.0621 1.44
93.0574 C6H7N+ 1 93.0573 0.57
93.0699 C7H9+ 1 93.0699 0.37
94.0417 C6H6O+ 1 94.0413 3.8
94.0651 C6H8N+ 1 94.0651 0.17
95.0492 C6H7O+ 1 95.0491 0.18
96.0681 C5H8N2+ 1 96.0682 -0.53
96.0807 C6H10N+ 1 96.0808 -1.11
99.0916 C5H11N2+ 1 99.0917 -0.73
102.0463 C8H6+ 1 102.0464 -1.16
103.0542 C8H7+ 1 103.0542 0.08
104.0618 C8H8+ 1 104.0621 -2.59
105.0448 C6H5N2+ 1 105.0447 0.29
105.0699 C8H9+ 1 105.0699 0.16
106.0526 C6H6N2+ 1 106.0525 0.75
106.065 C7H8N+ 1 106.0651 -1.15
107.0855 C8H11+ 1 107.0855 -0.21
108.0684 C6H8N2+ 1 108.0682 1.7
108.0806 C7H10N+ 1 108.0808 -1.22
109.0649 C7H9O+ 1 109.0648 0.55
110.0601 C6H8NO+ 1 110.06 0.67
113.0233 C5H5O3+ 1 113.0233 0.11
115.0542 C9H7+ 1 115.0542 -0.04
116.0619 C9H8+ 1 116.0621 -1.6
117.0573 C8H7N+ 1 117.0573 0.14
117.0699 C9H9+ 1 117.0699 0.31
118.0651 C8H8N+ 1 118.0651 -0.56
119.0603 C7H7N2+ 1 119.0604 -0.53
119.073 C8H9N+ 1 119.073 0.47
119.0853 C9H11+ 1 119.0855 -1.67
120.0808 C8H10N+ 1 120.0808 -0.04
121.076 C7H9N2+ 1 121.076 -0.51
127.0866 C6H11N2O+ 1 127.0866 0.38
128.062 C10H8+ 1 128.0621 -0.48
129.0697 C10H9+ 1 129.0699 -1.26
130.0651 C9H8N+ 1 130.0651 -0.26
130.0773 C10H10+ 1 130.0777 -3.09
131.0855 C10H11+ 1 131.0855 -0.36
135.0803 C9H11O+ 1 135.0804 -1.14
135.1167 C10H15+ 1 135.1168 -0.86
139.0865 C7H11N2O+ 1 139.0866 -0.99
141.0696 C11H9+ 1 141.0699 -2.03
143.073 C10H9N+ 1 143.073 0.19
145.0645 C10H9O+ 1 145.0648 -1.72
146.0598 C9H8NO+ 1 146.06 -1.77
149.0707 C8H9N2O+ 1 149.0709 -1.44
153.07 C12H9+ 1 153.0699 0.72
155.0602 C10H7N2+ 1 155.0604 -0.94
165.07 C13H9+ 1 165.0699 0.92
178.0776 C14H10+ 2 178.0777 -0.58
179.0852 C14H11+ 2 179.0855 -1.62
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
69.0335 32012.9 19
69.0699 22247.6 13
74.0236 22375.9 13
77.0385 85108 51
79.0542 466058.1 280
80.0494 110385.5 66
81.0571 12477 7
81.07 35481 21
82.0288 42768.4 25
82.0651 164438.9 99
84.0444 189964.3 114
84.0806 13527 8
85.0285 31514.8 18
86.06 19270.3 11
86.0964 75895.1 45
91.0543 1548970 933
92.0622 30609.6 18
93.0574 12870.5 7
93.0699 209180.8 126
94.0417 7913.7 4
94.0651 73220.6 44
95.0492 838154.5 505
95.0855 23880.7 14
96.0681 10254.5 6
96.0807 16646.4 10
99.0916 67532.8 40
102.0463 49397.4 29
103.0542 1657359.6 999
104.0618 7025.7 4
105.0448 273578.5 164
105.0699 610784.2 368
106.0526 26458.2 15
106.065 13347.3 8
107.0855 388950.7 234
108.0684 21949.6 13
108.0806 11092.3 6
109.0649 110234.6 66
110.0601 22570.2 13
113.0233 53817.8 32
115.0542 195554 117
116.0619 29121.8 17
117.0573 12875.1 7
117.0699 73743.3 44
118.0651 27381.5 16
119.0603 78754.5 47
119.073 11652.8 7
119.0853 31973.9 19
120.0569 18230.1 10
120.0808 515007.6 310
121.076 102877.4 62
127.0866 177505.2 106
128.0517 8823.7 5
128.062 110228.2 66
129.0697 66852.1 40
130.0651 57995.3 34
130.0773 19971.2 12
131.0855 49145.8 29
135.0803 15659.7 9
135.1167 9248.4 5
139.0865 9627.6 5
141.0696 26879.2 16
143.073 15478.9 9
145.0645 13686.5 8
146.0598 14009.1 8
149.0707 20411.9 12
153.07 13574.1 8
155.0602 17127.8 10
165.07 55595.1 33
178.0776 32132.9 19
179.0852 24932.2 15
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