ACCESSION: MSBNK-Eawag-EQ324607
RECORD_TITLE: MCLA; 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 3246
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.516 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 910.492
MS$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: splash10-0k97-9600000000-6ccb775564bc38fbf41e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.14
67.0416 C4H5N+ 1 67.0417 -1.44
67.0542 C5H7+ 1 67.0542 0.34
68.0495 C4H6N+ 1 68.0495 0.94
69.0334 C4H5O+ 1 69.0335 -0.85
69.0699 C5H9+ 1 69.0699 -0.09
70.0653 C4H8N+ 1 70.0651 2.37
74.0237 C2H4NO2+ 1 74.0237 0.9
77.0385 C6H5+ 1 77.0386 -0.83
78.0463 C6H6+ 1 78.0464 -0.66
79.0542 C6H7+ 1 79.0542 -0.2
80.0494 C5H6N+ 1 80.0495 -0.39
81.0335 C5H5O+ 1 81.0335 -0.4
81.0574 C5H7N+ 1 81.0573 1.23
81.0698 C6H9+ 1 81.0699 -0.59
82.0288 C4H4NO+ 1 82.0287 1.11
82.0651 C5H8N+ 1 82.0651 0.27
84.0445 C4H6NO+ 1 84.0444 0.9
84.0809 C5H10N+ 1 84.0808 1.07
85.0284 C4H5O2+ 1 85.0284 -0.29
86.0602 C4H8NO+ 1 86.06 1.79
86.0965 C5H12N+ 1 86.0964 0.45
91.0543 C7H7+ 1 91.0542 0.34
92.0621 C7H8+ 1 92.0621 0.11
93.0577 C6H7N+ 1 93.0573 4.26
93.0698 C7H9+ 1 93.0699 -0.36
94.0651 C6H8N+ 1 94.0651 0.01
95.0492 C6H7O+ 1 95.0491 0.1
96.0443 C5H6NO+ 1 96.0444 -0.63
96.0682 C5H8N2+ 1 96.0682 -0.29
96.0807 C6H10N+ 1 96.0808 -0.32
99.0919 C5H11N2+ 1 99.0917 2.12
102.0464 C8H6+ 1 102.0464 0.11
103.0542 C8H7+ 1 103.0542 0.01
105.0448 C6H5N2+ 1 105.0447 0.51
105.0699 C8H9+ 1 105.0699 0.09
106.0524 C6H6N2+ 1 106.0525 -1.41
107.0855 C8H11+ 1 107.0855 -0.07
108.0683 C6H8N2+ 1 108.0682 1.07
109.0648 C7H9O+ 1 109.0648 -0.01
110.0601 C6H8NO+ 1 110.06 0.25
113.0232 C5H5O3+ 1 113.0233 -0.64
115.0542 C9H7+ 1 115.0542 0.16
116.062 C9H8+ 1 116.0621 -0.55
117.0699 C9H9+ 1 117.0699 0.25
118.0652 C8H8N+ 1 118.0651 0.8
119.0605 C7H7N2+ 1 119.0604 1.2
119.0854 C9H11+ 1 119.0855 -0.71
120.057 C8H8O+ 1 120.057 0.39
120.0807 C8H10N+ 1 120.0808 -0.42
120.0936 C9H12+ 1 120.0934 1.84
121.0759 C7H9N2+ 1 121.076 -0.82
127.0865 C6H11N2O+ 1 127.0866 -0.46
128.0621 C10H8+ 1 128.0621 0.36
129.0699 C10H9+ 1 129.0699 0.51
130.0773 C10H10+ 1 130.0777 -3.33
131.0854 C10H11+ 1 131.0855 -1.3
141.0697 C11H9+ 1 141.0699 -1.27
145.0644 C10H9O+ 1 145.0648 -2.98
149.0709 C8H9N2O+ 1 149.0709 -0.42
155.0604 C10H7N2+ 1 155.0604 -0.06
165.0698 C13H9+ 1 165.0699 -0.19
178.0781 H12N5O6+ 2 178.0782 -0.51
179.0858 H13N5O6+ 2 179.086 -1.39
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
65.0386 247139.3 171
67.0416 28821.3 19
67.0542 66723.8 46
68.0495 13790.3 9
69.0334 22548 15
69.0699 24520.8 16
70.0653 8424.7 5
74.0237 34968.9 24
77.0385 86103 59
78.0463 16084.7 11
79.0542 367187.8 254
80.0494 102189.3 70
81.0335 13055.1 9
81.0574 8905.1 6
81.0698 18194.2 12
82.0288 39292.4 27
82.0651 122369.1 84
84.0445 147928.2 102
84.0809 11483.7 7
85.0284 24516.9 16
86.0602 11510.3 7
86.0965 50197 34
91.0543 1441801.1 999
92.0621 39056.5 27
93.0577 7979.8 5
93.0698 93077.3 64
94.0651 49998.3 34
95.0492 859302.2 595
95.0851 9444.9 6
96.0443 10293.5 7
96.0682 8655.2 5
96.0807 9108.8 6
99.0919 33348.9 23
102.0464 45349.4 31
103.0542 1101336.5 763
105.0448 271463.7 188
105.0699 458077.8 317
106.0524 27250.4 18
107.0855 218083 151
108.0683 15821.7 10
109.0648 90251.8 62
110.0601 15783.9 10
113.0232 22620.4 15
115.0542 174047.3 120
116.062 31589.3 21
117.0699 53628.4 37
118.0652 5286 3
119.0605 53720.5 37
119.0854 25446.9 17
120.057 15636 10
120.0807 18761.6 12
120.0936 9071.9 6
121.0759 86816.4 60
127.0865 79855.8 55
128.0621 85698.2 59
129.0699 40869.8 28
130.0773 11504.5 7
131.0854 29962.8 20
141.0697 15497 10
145.0644 9463 6
149.0709 7774.8 5
155.0604 9747.6 6
165.0698 52127 36
178.0781 24249.5 16
179.0858 19521 13
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