ACCESSION: MSBNK-Eawag-EQ324758
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.295 min
AC$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: splash10-08n9-5900000000-6f9cafd9f605dbf8146a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0454 C3H6NO- 1 72.0455 -1.71
74.0248 C2H4NO2- 1 74.0248 0.23
80.0505 C5H6N- 1 80.0506 -1.28
82.0299 C4H4NO- 1 82.0298 1.13
82.0663 C5H8N- 1 82.0662 0.55
84.0455 C4H6NO- 1 84.0455 -0.13
87.0565 C3H7N2O- 1 87.0564 0.96
95.0252 C4H3N2O- 1 95.0251 1.29
97.0407 C4H5N2O- 1 97.0407 -0.42
108.0328 C5H4N2O- 1 108.0329 -0.86
109.0408 C5H5N2O- 1 109.0407 0.48
110.0248 C5H4NO2- 1 110.0248 0.4
112.0402 C5H6NO2- 1 112.0404 -2.12
116.0505 C8H6N- 1 116.0506 -0.57
118.0662 C8H8N- 1 118.0662 -0.41
124.0401 C6H6NO2- 1 124.0404 -2.22
125.0595 C5H7N3O- 1 125.0595 0.43
127.0515 C5H7N2O2- 1 127.0513 1.68
128.0355 C5H6NO3- 1 128.0353 1.11
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
72.0454 13483.9 196
74.0248 11813.1 172
80.0505 8877.2 129
82.0299 12164 177
82.0663 8064.4 117
84.0455 23756 346
87.0565 9685.2 141
95.0252 13445.6 196
97.0407 10840.3 158
108.0328 7952 116
109.0408 43249.9 631
110.0248 68419.6 999
112.0402 8778.7 128
116.0505 18333.8 267
118.0662 8670.6 126
124.0401 12145.5 177
125.0595 8941.7 130
127.0515 14480.7 211
128.0355 5652.4 82
//