ACCESSION: MSBNK-Eawag-EQ324606
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.516 min
AC$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: splash10-0zi3-7900000000-29e1761ad79551c23ac2
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 -0.3
67.0542 C5H7+ 1 67.0542 -0.91
68.0495 C4H6N+ 1 68.0495 -0.29
69.0335 C4H5O+ 1 69.0335 -0.19
69.0698 C5H9+ 1 69.0699 -0.75
70.0652 C4H8N+ 1 70.0651 0.52
74.0236 C2H4NO2+ 1 74.0237 -1.06
77.0385 C6H5+ 1 77.0386 -0.53
79.0542 C6H7+ 1 79.0542 -0.49
80.0494 C5H6N+ 1 80.0495 -0.58
81.0337 C5H5O+ 1 81.0335 2.52
81.07 C6H9+ 1 81.0699 1.1
82.0287 C4H4NO+ 1 82.0287 -0.28
82.0651 C5H8N+ 1 82.0651 -0.11
84.0444 C4H6NO+ 1 84.0444 0.08
84.0807 C5H10N+ 1 84.0808 -0.66
85.0283 C4H5O2+ 1 85.0284 -0.74
86.0601 C4H8NO+ 1 86.06 0.28
86.0964 C5H12N+ 1 86.0964 -0.53
91.0543 C7H7+ 1 91.0542 0.26
92.062 C7H8+ 1 92.0621 -0.14
93.0699 C7H9+ 1 93.0699 0.05
94.0651 C6H8N+ 1 94.0651 0.17
95.0491 C6H7O+ 1 95.0491 -0.06
96.0443 C5H6NO+ 1 96.0444 -0.71
96.0808 C6H10N+ 1 96.0808 0.4
99.0916 C5H11N2+ 1 99.0917 -0.5
102.0464 C8H6+ 1 102.0464 0.04
102.0547 C4H8NO2+ 1 102.055 -2.88
103.0542 C8H7+ 1 103.0542 -0.21
105.0447 C6H5N2+ 1 105.0447 0.07
105.0699 C8H9+ 1 105.0699 -0.06
107.0855 C8H11+ 1 107.0855 -0.35
108.0682 C6H8N2+ 1 108.0682 0.36
109.0648 C7H9O+ 1 109.0648 -0.36
110.0602 C6H8NO+ 1 110.06 1.43
113.0233 C5H5O3+ 1 113.0233 -0.3
115.0542 C9H7+ 1 115.0542 -0.31
116.0622 C9H8+ 1 116.0621 0.9
117.0574 C8H7N+ 1 117.0573 0.86
117.0698 C9H9+ 1 117.0699 -0.53
118.0649 C8H8N+ 1 118.0651 -2.31
119.0604 C7H7N2+ 1 119.0604 -0.15
119.0856 C9H11+ 1 119.0855 0.38
120.0569 C8H8O+ 1 120.057 -0.19
120.0806 C8H10N+ 1 120.0808 -1.38
120.0933 C9H12+ 1 120.0934 -0.57
121.076 C7H9N2+ 1 121.076 -0.32
122.06 C7H8NO+ 1 122.06 -0.62
122.0838 C7H10N2+ 1 122.0838 -0.41
123.0916 C7H11N2+ 1 123.0917 -0.8
127.0866 C6H11N2O+ 1 127.0866 -0.1
128.0619 C10H8+ 1 128.0621 -1.43
129.0698 C10H9+ 1 129.0699 -0.43
130.0652 C9H8N+ 1 130.0651 0.56
130.0777 C10H10+ 1 130.0777 -0.4
131.0855 C10H11+ 1 131.0855 -0.36
133.1011 C10H13+ 1 133.1012 -0.67
134.0968 C9H12N+ 1 134.0964 2.55
135.0802 C9H11O+ 1 135.0804 -1.7
135.1167 C10H15+ 1 135.1168 -0.86
138.0547 C7H8NO2+ 1 138.055 -1.97
139.0866 C7H11N2O+ 1 139.0866 0.22
141.07 C11H9+ 1 141.0699 0.78
144.0807 C10H10N+ 1 144.0808 -0.31
145.1012 C11H13+ 1 145.1012 0.12
146.0963 C10H12N+ 1 146.0964 -0.68
149.0711 C8H9N2O+ 1 149.0709 0.81
165.0701 C13H9+ 1 165.0699 1.19
166.0777 C13H10+ 1 166.0777 -0.04
167.0815 C8H11N2O2+ 1 167.0815 0.17
178.0776 C14H10+ 2 178.0777 -0.66
179.0857 C14H11+ 2 179.0855 0.76
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
65.0386 123931.3 90
67.0416 16674.4 12
67.0542 53457 39
68.0495 16651.5 12
69.0335 48218.9 35
69.0698 28130.5 20
70.0652 22095.5 16
74.0236 42641.1 31
77.0385 39065.1 28
79.0542 405994 296
80.0494 93577.7 68
81.0337 6466 4
81.07 24867.6 18
82.0287 39568.8 28
82.0651 205621.2 150
84.0444 219199.3 160
84.0807 26197.5 19
85.0283 31376.6 22
86.0601 23382.2 17
86.0964 164559.7 120
91.0543 1159306.4 846
92.062 27209.4 19
93.0699 193917.5 141
94.0651 60623.2 44
95.0491 479115.7 349
95.0854 20191.7 14
96.0443 7317.2 5
96.0808 17634.3 12
99.0916 94537.9 69
102.0464 39263.7 28
102.0547 15576.1 11
103.0542 1368140.6 999
105.0447 161732.9 118
105.0699 643541.2 469
107.0855 613573.3 448
108.0682 19140.3 13
109.0648 123378.8 90
110.0602 39556.6 28
113.0233 56294.7 41
115.0542 183665.8 134
116.0622 24933 18
117.0574 11537.4 8
117.0698 112483.7 82
118.0649 11077.9 8
119.0604 68662 50
119.0856 62545.4 45
120.0569 21086.5 15
120.0806 29317.1 21
120.0933 19983.1 14
121.0664 7298.4 5
121.076 115953.5 84
122.06 15512 11
122.0838 12652.2 9
123.0916 10992.2 8
127.0866 332599 242
128.0619 74764.1 54
129.0698 54707.6 39
130.0652 19798.2 14
130.0777 23549.3 17
131.0855 52082.2 38
133.1011 19856.3 14
134.0968 8540 6
135.0802 47243.1 34
135.1167 40178.3 29
138.0547 8669.3 6
139.0866 7938.9 5
141.07 19452 14
144.0807 8010.1 5
145.1012 20398.9 14
146.0963 13945.7 10
149.0711 39526.7 28
165.0701 44268.8 32
166.0777 15112.6 11
167.0815 72260.8 52
178.0776 14284.4 10
179.0857 18751.3 13
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