ACCESSION: MSBNK-Eawag-EQ324759
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.295 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 190.9277
MS$FOCUSED_ION: PRECURSOR_M/Z 984.5088
MS$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: splash10-08gi-6900000000-38b6abfcec749f55bf74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0456 C3H6NO- 1 72.0455 1.26
74.0247 C2H4NO2- 1 74.0248 -0.7
80.0505 C5H6N- 1 80.0506 -0.42
82.017 C3H2N2O- 1 82.0173 -2.74
82.0299 C4H4NO- 1 82.0298 1.04
82.0661 C5H8N- 1 82.0662 -1.87
83.0254 C3H3N2O- 1 83.0251 3.97
84.0455 C4H6NO- 1 84.0455 -0.04
87.0565 C3H7N2O- 1 87.0564 1.05
95.025 C4H3N2O- 1 95.0251 -0.96
97.0404 C4H5N2O- 1 97.0407 -3.4
98.0124 C3H2N2O2- 1 98.0122 2.2
108.0206 C4H2N3O- 1 108.0203 2
109.0409 C5H5N2O- 1 109.0407 1.25
110.0248 C5H4NO2- 1 110.0248 0.68
112.0402 C5H6NO2- 1 112.0404 -2.19
116.0504 C8H6N- 1 116.0506 -1.75
118.0665 C8H8N- 1 118.0662 2.56
124.0401 C6H6NO2- 1 124.0404 -2.16
127.0511 C5H7N2O2- 1 127.0513 -1.38
128.0353 C5H6NO3- 1 128.0353 0.16
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
72.0456 10710.3 203
74.0247 10397.5 197
80.0505 4258.2 81
82.017 4623 88
82.0299 6192.9 117
82.0661 13517.7 257
83.0254 5264.2 100
84.0455 18603.5 354
87.0565 9762.5 185
95.025 12814.2 243
97.0404 11723.4 223
98.0124 5626.4 107
108.0206 7034 133
109.0409 39572.7 753
110.0248 52468.8 999
112.0402 6615.2 125
116.0504 11272 214
118.0665 8591.9 163
124.0401 5080.4 96
127.0511 15847.1 301
128.0353 9312 177
//
