ACCESSION: MSBNK-Eawag-EQ324656
RECORD_TITLE: MCLA; 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 3246
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$NAME: MCLA
CH$NAME: Microcystin LA
CH$NAME: (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C46H67N7O12
CH$EXACT_MASS: 909.4848
CH$SMILES: CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1
CH$LINK: CAS
96180-79-9
CH$LINK: PUBCHEM
CID:6437382
CH$LINK: INCHIKEY
DIAQQISRBBDJIM-DRSCAGMXSA-N
CH$LINK: CHEMSPIDER
4941946
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.539 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 908.4775
MS$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: splash10-03l0-5900000000-5273988dc9c71e2b839c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0348 C4H4N- 1 66.0349 -1.33
72.0454 C3H6NO- 1 72.0455 -0.54
74.0248 C2H4NO2- 1 74.0248 0.02
80.0505 C5H6N- 1 80.0506 -0.71
82.0297 C4H4NO- 1 82.0298 -1.75
82.0663 C5H8N- 1 82.0662 1.11
84.0455 C4H6NO- 1 84.0455 -0.4
87.0565 C3H7N2O- 1 87.0564 1.49
97.0407 C4H5N2O- 1 97.0407 -0.81
99.0562 C4H7N2O- 1 99.0564 -1.66
108.0215 C6H4O2- 1 108.0217 -1.32
108.033 C5H4N2O- 1 108.0329 0.48
109.0405 C5H5N2O- 1 109.0407 -2.39
110.0248 C5H4NO2- 1 110.0248 0.06
112.0403 C5H6NO2- 1 112.0404 -1.31
112.0767 C6H10NO- 1 112.0768 -0.91
113.0356 C4H5N2O2- 1 113.0357 -0.07
123.0325 C6H5NO2- 1 123.0326 -0.48
123.0567 C6H7N2O- 1 123.0564 2.58
124.0404 C6H6NO2- 1 124.0404 -0.01
125.0591 C5H7N3O- 1 125.0595 -2.62
128.0354 C5H6NO3- 1 128.0353 0.28
129.1033 C6H13N2O- 1 129.1033 0.01
139.0876 C7H11N2O- 1 139.0877 -0.58
182.1287 C7H14N6- 1 182.1285 0.89
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
66.0348 16931.8 362
72.0454 12619.6 270
74.0248 17306.3 370
80.0505 7969.4 170
82.0297 7823.4 167
82.0663 13115.9 281
84.0455 23569.2 505
87.0565 19289.9 413
97.0407 5711.5 122
99.0562 5084.6 108
108.0215 6277.4 134
108.033 8524.8 182
109.0405 23141.2 495
110.0248 46612 999
112.0403 11294 242
112.0767 6405.4 137
113.0356 7123 152
123.0325 13189.7 282
123.0567 7529 161
124.0404 10863.1 232
125.0591 11433.6 245
128.0354 19126.1 409
129.1033 10990.7 235
139.0876 5781.5 123
182.1287 8882.8 190
//
