ACCESSION: MSBNK-Eawag-EQ324756
RECORD_TITLE: MCLF; LC-ESI-QFT; MS2; CE: 90%; 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)
COMMENT: EQ cyanopeptide spectra replaced with more comprehensive acquisition.
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 90 % (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: splash10-03fr-3900000000-332f41461fb0aa824500
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0456 C3H6NO- 1 72.0455 2
73.0297 C3H5O2- 1 73.0295 2.59
74.025 C2H4NO2- 1 74.0248 3.63
80.0506 C5H6N- 1 80.0506 0.53
82.0301 C4H4NO- 1 82.0298 3.18
82.0664 C5H8N- 1 82.0662 2.41
84.0455 C4H6NO- 1 84.0455 -0.31
87.0566 C3H7N2O- 1 87.0564 2.54
95.0254 C4H3N2O- 1 95.0251 3.38
96.0817 C6H10N- 1 96.0819 -1.58
97.041 C4H5N2O- 1 97.0407 2.73
108.0335 C5H4N2O- NA 108.0329 5
109.0407 C5H5N2O- 1 109.0407 -0.71
110.0247 C5H4NO2- 1 110.0248 -0.29
112.0405 C5H6NO2- 1 112.0404 0.74
113.0361 C4H5N2O2- 1 113.0357 3.98
116.0505 C8H6N- 1 116.0506 -0.5
122.0488 C6H6N2O- 1 122.0486 2.13
123.033 C6H5NO2- 1 123.0326 3.49
123.0568 C6H7N2O- 1 123.0564 3.2
124.0408 C6H6NO2- 1 124.0404 3.13
125.0592 C5H7N3O- 1 125.0595 -2.13
127.0514 C5H7N2O2- 1 127.0513 0.84
128.0353 C5H6NO3- 1 128.0353 0.16
138.0434 C6H6N2O2- 1 138.0435 -0.29
182.1296 C9H16N3O- 1 182.1299 -1.63
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
72.0456 17210.3 147
73.0297 9744.7 83
74.025 17966.2 154
80.0506 6796.1 58
82.0301 17631.4 151
82.0664 18865.4 161
84.0455 33312 285
87.0566 11866.8 101
95.0254 13267.3 113
96.0817 5157.2 44
97.041 13298.5 114
108.0335 10567.1 90
109.0407 53114.5 455
110.0247 116457.7 999
112.0405 22274.6 191
113.0361 12711 109
116.0505 24497 210
122.0488 11996.8 102
123.033 10566.9 90
123.0568 5325.1 45
124.0408 16730.1 143
125.0592 21228 182
127.0514 27396.5 235
128.0353 23196.2 198
138.0434 5605.1 48
182.1296 14120.1 121
//
