ACCESSION: MSBNK-Eawag-EQ324609
RECORD_TITLE: MCLA; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0k97-9700000000-a69131b2cd1280b05ea9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.1
67.0416 C4H5N+ 1 67.0417 -0.53
67.0543 C5H7+ 1 67.0542 0.57
68.0495 C4H6N+ 1 68.0495 0.16
69.0335 C4H5O+ 1 69.0335 0.14
69.0699 C5H9+ 1 69.0699 0.47
70.065 C4H8N+ 1 70.0651 -1.33
74.0237 C2H4NO2+ 1 74.0237 0.69
77.0385 C6H5+ 1 77.0386 -1.33
78.0464 C6H6+ 1 78.0464 -0.56
79.0542 C6H7+ 1 79.0542 -0.59
80.0495 C5H6N+ 1 80.0495 -0.2
81.0334 C5H5O+ 1 81.0335 -0.58
81.0448 C4H5N2+ 1 81.0447 1.55
81.07 C6H9+ 1 81.0699 1.1
82.0286 C4H4NO+ 1 82.0287 -1.12
82.0651 C5H8N+ 1 82.0651 -0.29
84.0444 C4H6NO+ 1 84.0444 0.44
84.0808 C5H10N+ 1 84.0808 0.61
85.0284 C4H5O2+ 1 85.0284 -0.2
86.0964 C5H12N+ 1 86.0964 0
91.0542 C7H7+ 1 91.0542 0.09
92.0621 C7H8+ 1 92.0621 0.11
93.0571 C6H7N+ 1 93.0573 -1.81
93.0699 C7H9+ 1 93.0699 -0.04
94.0652 C6H8N+ 1 94.0651 0.5
95.0491 C6H7O+ 1 95.0491 -0.14
96.0809 C6H10N+ 1 96.0808 0.79
99.0916 C5H11N2+ 1 99.0917 -0.27
102.0464 C8H6+ 1 102.0464 -0.41
103.0542 C8H7+ 1 103.0542 -0.21
104.0619 C8H8+ 1 104.0621 -1.05
105.0447 C6H5N2+ 1 105.0447 0
105.0699 C8H9+ 1 105.0699 -0.2
106.0526 C6H6N2+ 1 106.0525 0.46
107.0855 C8H11+ 1 107.0855 -0.57
108.068 C6H8N2+ 1 108.0682 -1.61
109.0648 C7H9O+ 1 109.0648 0.13
110.06 C6H8NO+ 1 110.06 -0.03
113.0234 C5H5O3+ 1 113.0233 0.58
115.0542 C9H7+ 1 115.0542 -0.11
116.0622 C9H8+ 1 116.0621 1.56
117.0699 C9H9+ 1 117.0699 0.51
119.0604 C7H7N2+ 1 119.0604 -0.15
119.0856 C9H11+ 1 119.0855 0.76
120.057 C8H8O+ 1 120.057 0.07
120.0809 C8H10N+ 1 120.0808 1.42
120.0933 C9H12+ 1 120.0934 -0.38
121.076 C7H9N2+ 1 121.076 -0.51
122.0837 C7H10N2+ 1 122.0838 -1.41
127.0867 C6H11N2O+ 1 127.0866 0.74
128.062 C10H8+ 1 128.0621 -0.72
129.0697 C10H9+ 1 129.0699 -1.14
130.0654 C9H8N+ 1 130.0651 1.97
131.0854 C10H11+ 1 131.0855 -1.3
141.07 C11H9+ 1 141.0699 0.78
153.07 C12H9+ 1 153.0699 0.82
155.0608 C10H7N2+ 1 155.0604 2.5
165.0701 C13H9+ 1 165.0699 1.38
178.0773 C14H10+ 1 178.0777 -2.38
179.0859 H13N5O6+ 2 179.086 -0.62
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
65.0386 261493 178
67.0416 29466.7 20
67.0543 77708.2 53
68.0495 17027.2 11
69.0335 28587.5 19
69.0699 16517.8 11
70.065 18540.8 12
74.0237 24726.9 16
77.0385 105957.9 72
78.0464 15929 10
79.0542 392641.5 268
80.0495 107278.2 73
81.0334 17848.2 12
81.0448 11350.6 7
81.07 24177.9 16
82.0286 37146.4 25
82.0651 123398.6 84
84.0444 149174.8 101
84.0808 12667.4 8
85.0284 21277 14
86.0964 48301.3 32
91.0542 1463499.6 999
92.0621 40263.3 27
93.0571 6683.7 4
93.0699 88565.7 60
94.0652 70519.9 48
95.0491 835299.4 570
95.0856 16884.2 11
96.0809 10514.6 7
99.0916 24767.7 16
102.0464 59058.4 40
103.0542 1161434.9 792
104.0619 13044 8
105.0447 333066.2 227
105.0699 463947.2 316
106.0526 21830.3 14
107.0855 236097.6 161
108.068 17830 12
109.0648 100628.9 68
110.06 19058.6 13
113.0234 27167.4 18
115.0542 185824.7 126
116.0622 31357.6 21
117.0699 43521.6 29
119.0604 59955.5 40
119.0856 23467.6 16
120.057 10606.3 7
120.0809 19800.1 13
120.0933 8177.5 5
121.076 94975 64
122.0837 10715.9 7
127.0867 78928.4 53
128.062 91169.6 62
129.0697 49533.8 33
130.0654 22945.3 15
131.0854 30527.4 20
141.07 22047 15
153.07 10489.3 7
155.0608 7551.5 5
165.0701 50169.4 34
178.0773 22959.5 15
179.0859 23325.4 15
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