ACCESSION: MSBNK-Eawag-EQ324605
RECORD_TITLE: MCLA; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0pdl-4900000000-b8b9be5eab11d17d4050
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.45
67.0542 C5H7+ 1 67.0542 -1.13
68.0495 C4H6N+ 1 68.0495 0.16
69.0335 C4H5O+ 1 69.0335 0.14
69.0698 C5H9+ 1 69.0699 -1.3
70.0651 C4H8N+ 1 70.0651 -0.13
74.0236 C2H4NO2+ 1 74.0237 -0.75
77.0384 C6H5+ 1 77.0386 -1.82
79.0542 C6H7+ 1 79.0542 -0.49
80.0495 C5H6N+ 1 80.0495 -0.01
81.0699 C6H9+ 1 81.0699 0.63
82.0288 C4H4NO+ 1 82.0287 0.65
82.0651 C5H8N+ 1 82.0651 -0.29
84.0444 C4H6NO+ 1 84.0444 0.17
84.0809 C5H10N+ 1 84.0808 0.97
85.0284 C4H5O2+ 1 85.0284 -0.38
86.06 C4H8NO+ 1 86.06 -0.07
86.0964 C5H12N+ 1 86.0964 -0.26
89.071 C3H9N2O+ 1 89.0709 0.24
91.0542 C7H7+ 1 91.0542 0.09
93.0699 C7H9+ 1 93.0699 0.29
94.0651 C6H8N+ 1 94.0651 -0.07
95.0491 C6H7O+ 1 95.0491 -0.22
95.0856 C7H11+ 1 95.0855 0.73
96.0806 C6H10N+ 1 96.0808 -1.51
99.0916 C5H11N2+ 1 99.0917 -0.27
102.0464 C8H6+ 1 102.0464 -0.04
102.055 C4H8NO2+ 1 102.055 -0.04
103.0542 C8H7+ 1 103.0542 -0.36
105.0448 C6H5N2+ 1 105.0447 0.36
105.0699 C8H9+ 1 105.0699 -0.06
107.0855 C8H11+ 1 107.0855 -0.28
108.0679 C6H8N2+ 1 108.0682 -2.46
108.0807 C7H10N+ 1 108.0808 -0.72
109.0648 C7H9O+ 1 109.0648 -0.01
110.0601 C6H8NO+ 1 110.06 0.46
110.0964 C7H12N+ 1 110.0964 -0.66
112.0393 C5H6NO2+ 1 112.0393 0.24
113.0232 C5H5O3+ 1 113.0233 -0.77
115.0542 C9H7+ 1 115.0542 -0.24
116.0621 C9H8+ 1 116.0621 0.84
117.0698 C9H9+ 1 117.0699 -0.4
119.0605 C7H7N2+ 1 119.0604 0.88
119.0855 C9H11+ 1 119.0855 -0.32
120.0569 C8H8O+ 1 120.057 -0.25
120.0807 C8H10N+ 1 120.0808 -0.87
120.0934 C9H12+ 1 120.0934 0.44
121.0759 C7H9N2+ 1 121.076 -0.63
122.0599 C7H8NO+ 1 122.06 -1.37
122.0837 C7H10N2+ 1 122.0838 -1.6
122.0964 C8H12N+ 1 122.0964 -0.12
123.0917 C7H11N2+ 1 123.0917 0
124.0761 C7H10NO+ 1 124.0757 3.05
124.1121 C8H14N+ 1 124.1121 0.15
127.0865 C6H11N2O+ 1 127.0866 -0.34
128.0619 C10H8+ 1 128.0621 -0.84
128.0708 C6H10NO2+ 1 128.0706 1.24
129.0697 C10H9+ 1 129.0699 -1.26
130.05 C5H8NO3+ 1 130.0499 0.78
130.0652 C9H8N+ 1 130.0651 0.45
130.0776 C10H10+ 1 130.0777 -0.86
131.0855 C10H11+ 1 131.0855 -0.25
132.0808 C9H10N+ 1 132.0808 -0.09
133.1009 C10H13+ 1 133.1012 -2.05
135.0804 C9H11O+ 1 135.0804 -0.46
135.1167 C10H15+ 1 135.1168 -0.63
138.0551 C7H8NO2+ 1 138.055 0.91
139.0866 C7H11N2O+ 1 139.0866 0.33
141.0699 C11H9+ 1 141.0699 0.02
143.0852 C11H11+ 1 143.0855 -1.96
145.0649 C10H9O+ 1 145.0648 0.91
145.1012 C11H13+ 1 145.1012 0.33
146.0964 C10H12N+ 1 146.0964 -0.37
149.071 C8H9N2O+ 1 149.0709 0.5
153.0697 C12H9+ 1 153.0699 -1.07
155.0816 C7H11N2O2+ 1 155.0815 0.46
156.0657 C7H10NO3+ 1 156.0655 1.12
158.0966 C11H12N+ 1 158.0964 0.91
159.0802 C11H11O+ 1 159.0804 -1.32
162.1272 C11H16N+ 1 162.1277 -3.44
163.1116 C11H15O+ 1 163.1117 -0.71
165.0702 C13H9+ 1 165.0699 1.75
166.0779 C13H10+ 1 166.0777 1.34
167.0815 C8H11N2O2+ 1 167.0815 0.26
173.0947 C10H11N3+ 1 173.0947 -0.38
179.0853 C14H11+ 2 179.0855 -1.11
180.0937 H14N5O6+ 2 180.0939 -1.07
195.0767 C9H11N2O3+ 1 195.0764 1.27
213.0873 C9H13N2O4+ 2 213.087 1.45
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
65.0385 80356.4 68
67.0542 44761 38
68.0495 11201.3 9
69.0335 77286.5 65
69.0698 25145.2 21
70.0651 18965.2 16
74.0236 34806.5 29
77.0384 33823.6 28
79.0542 313208.6 267
80.0495 59334.2 50
81.0699 27868.1 23
82.0288 23831.5 20
82.0651 205749.2 175
84.0444 255638.8 218
84.0809 34343.1 29
85.0284 22937.6 19
86.06 20389.6 17
86.0964 349990.2 298
89.071 7812.7 6
91.0542 844138.6 720
93.0699 302535.8 258
94.0651 44351.9 37
95.0491 228679.9 195
95.0856 28709.8 24
96.0806 19094.4 16
99.0916 155158.7 132
102.0464 18423 15
102.055 23930.7 20
103.0542 1104763.6 943
105.0448 80735.7 68
105.0699 715960.6 611
107.0855 1169923.8 999
108.0679 18246.4 15
108.0807 18041.1 15
109.0648 104396.6 89
110.0601 79478 67
110.0964 14967.8 12
112.0393 5349.9 4
113.0232 55431.9 47
115.0542 150047 128
116.0621 12658.9 10
117.0698 175340.3 149
119.0605 60695 51
119.0855 74861.6 63
120.0569 21206.9 18
120.0807 24339.4 20
120.0934 18709.3 15
121.0759 102433.6 87
122.0599 18507.2 15
122.0837 16156 13
122.0964 16302.7 13
123.0917 25437.9 21
124.0761 27086.9 23
124.1121 21682.7 18
127.0865 822411.2 702
128.0619 58321.9 49
128.0708 21795.3 18
129.0697 52334.3 44
130.05 27432 23
130.0652 26679.9 22
130.0776 16722.3 14
131.0855 95206.5 81
132.0808 10984.4 9
133.1009 33557.5 28
135.0804 215608.6 184
135.1167 167270.9 142
138.0551 49706.9 42
139.0866 24051.9 20
141.0699 17985.9 15
143.0852 35190.9 30
145.0649 7885.6 6
145.1012 52447.3 44
146.0964 36193.2 30
149.071 92265.4 78
153.0697 7013.9 5
155.0816 31798.2 27
156.0657 17941.3 15
158.0966 8558.2 7
159.0802 15283.7 13
162.1272 5960.2 5
163.1116 35957.9 30
165.0702 28251.6 24
166.0779 16841.7 14
167.0815 222598.2 190
173.0947 15346.7 13
179.0853 21232.2 18
180.0937 15719.2 13
195.0767 41738.7 35
213.0873 35710.1 30
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