ACCESSION: MSBNK-Eawag-EQ324809
RECORD_TITLE: MCLY; 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 3248
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: MCLY
CH$NAME: Microcystin LY
CH$NAME: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C52H71N7O13
CH$EXACT_MASS: 1001.5110
CH$SMILES: COC(Cc1ccccc1)C(C)\C=C(C)\C=C/C2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C2C)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+
CH$LINK: PUBCHEM
CID:6440826
CH$LINK: INCHIKEY
SIGQAYSWORHPPH-GFXLLRAPSA-N
CH$LINK: CHEMSPIDER
4945072
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.738 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 1002.5183
MS$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: splash10-0k96-8900000000-5f1ca3980f9a8761dd93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0237 C2H4NO2+ 1 74.0237 1.1
77.0385 C6H5+ 1 77.0386 -0.83
78.0466 C6H6+ 1 78.0464 2.17
79.0542 C6H7+ 1 79.0542 -0.3
80.0495 C5H6N+ 1 80.0495 0.09
81.0334 C5H5O+ 1 81.0335 -1.06
81.0574 C5H7N+ 1 81.0573 1.23
81.0699 C6H9+ 1 81.0699 -0.12
82.0288 C4H4NO+ 1 82.0287 0.83
82.0651 C5H8N+ 1 82.0651 0.08
84.0444 C4H6NO+ 1 84.0444 0.17
85.0283 C4H5O2+ 1 85.0284 -1.27
86.0599 C4H8NO+ 1 86.06 -1.49
86.0964 C5H12N+ 1 86.0964 0.09
89.0384 C7H5+ 1 89.0386 -2.51
91.0543 C7H7+ 1 91.0542 0.34
92.0621 C7H8+ 1 92.0621 0.69
93.0575 C6H7N+ 1 93.0573 1.63
93.0699 C7H9+ 1 93.0699 -0.04
94.0652 C6H8N+ 1 94.0651 0.58
95.0492 C6H7O+ 1 95.0491 0.26
96.0447 C5H6NO+ 1 96.0444 2.71
96.0808 C6H10N+ 1 96.0808 0.24
99.0916 C5H11N2+ 1 99.0917 -1.19
102.0465 C8H6+ 1 102.0464 1.16
103.0542 C8H7+ 1 103.0542 -0.06
105.0448 C6H5N2+ 1 105.0447 0.65
105.0699 C8H9+ 1 105.0699 0.09
106.0528 C6H6N2+ 1 106.0525 1.97
107.0492 C7H7O+ 1 107.0491 0.65
107.0855 C8H11+ 1 107.0855 -0.21
108.0683 C6H8N2+ 1 108.0682 1.28
108.0809 C7H10N+ 1 108.0808 1.11
109.0648 C7H9O+ 1 109.0648 0.48
110.0602 C6H8NO+ 1 110.06 1.64
113.0232 C5H5O3+ 1 113.0233 -0.91
115.0542 C9H7+ 1 115.0542 -0.11
116.062 C9H8+ 1 116.0621 -0.48
117.0574 C8H7N+ 1 117.0573 0.93
117.0698 C9H9+ 1 117.0699 -1.05
118.0653 C8H8N+ 1 118.0651 1.76
119.0492 C8H7O+ 1 119.0491 0.39
119.0603 C7H7N2+ 1 119.0604 -0.34
119.0855 C9H11+ 1 119.0855 -0.52
120.0568 C8H8O+ 1 120.057 -1.08
120.0806 C8H10N+ 1 120.0808 -1.19
120.0933 C9H12+ 1 120.0934 -0.77
121.0759 C7H9N2+ 1 121.076 -0.76
127.0866 C6H11N2O+ 1 127.0866 -0.28
128.062 C10H8+ 1 128.0621 -0.36
129.0697 C10H9+ 1 129.0699 -1.02
130.0652 C9H8N+ 1 130.0651 0.92
130.0777 C10H10+ 1 130.0777 -0.04
131.0855 C10H11+ 1 131.0855 -0.13
133.1013 C10H13+ 1 133.1012 0.82
134.0596 C8H8NO+ 1 134.06 -3.3
135.0802 C9H11O+ 1 135.0804 -1.7
136.0757 C8H10NO+ 1 136.0757 0.26
139.0868 C7H11N2O+ 1 139.0866 1.64
141.0699 C11H9+ 1 141.0699 0.02
143.0852 C11H11+ 1 143.0855 -2.49
144.0805 C10H10N+ 1 144.0808 -2.22
145.0645 C10H9O+ 1 145.0648 -1.93
146.0603 C9H8NO+ 1 146.06 1.46
146.0963 C10H12N+ 1 146.0964 -0.89
149.071 C8H9N2O+ 1 149.0709 0.4
152.0617 C12H8+ 1 152.0621 -2.42
153.07 C12H9+ 1 153.0699 0.92
155.0604 C10H7N2+ 1 155.0604 0.14
159.0682 C10H9NO+ 1 159.0679 2.25
165.07 C13H9+ 1 165.0699 0.82
167.082 C8H11N2O2+ 1 167.0815 2.72
178.0777 C14H10+ 2 178.0777 -0.06
179.0857 C14H11+ 2 179.0855 1.19
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
74.0237 21942 9
77.0385 91022.1 41
78.0466 11700.7 5
79.0542 480831.7 217
80.0495 118923.3 53
81.0334 8703.6 3
81.0574 11347.3 5
81.0699 34148.2 15
82.0288 41039.6 18
82.0651 149679.6 67
84.0444 210720.9 95
85.0283 34043.6 15
86.0599 13794.5 6
86.0964 93681.3 42
89.0384 14118.1 6
91.0543 2208599.2 999
92.0621 48190.2 21
93.0575 8864 4
93.0699 156136.4 70
94.0652 79403.7 35
95.0492 752471 340
95.0855 24622.3 11
96.0447 11655.3 5
96.0808 15468.2 6
99.0916 61275.7 27
102.0465 53779.7 24
103.0542 1289416.5 583
105.0448 246159.4 111
105.0699 618777.6 279
106.0528 18296.4 8
107.0492 91464.8 41
107.0855 452154.9 204
108.0683 24213.4 10
108.0809 14757.2 6
109.0648 125239.4 56
110.0602 30855.7 13
113.0232 47130.4 21
115.0542 206577.1 93
116.062 36944.8 16
117.0574 18332.7 8
117.0698 92170.4 41
118.0653 32109 14
119.0492 163829.4 74
119.0603 74965.6 33
119.0855 35019.6 15
120.0568 25938.8 11
120.0806 33740.7 15
120.0933 12379.7 5
121.0759 147046.5 66
127.0866 199102 90
128.062 102576.4 46
129.0697 65748.7 29
130.0652 17927.5 8
130.0777 18657.2 8
131.0855 44817.7 20
133.1013 11321.2 5
134.0596 8226.5 3
135.0802 23718.9 10
136.0757 99529.2 45
139.0868 10295.6 4
141.0699 31831.8 14
143.0852 11852.4 5
144.0805 6170.3 2
145.0645 15880.4 7
146.0603 25487.9 11
146.0963 16212.9 7
149.071 25721.3 11
152.0617 14591.4 6
153.07 9145.9 4
155.0604 13339.2 6
159.0682 12857.7 5
165.07 60629.9 27
167.082 37479 16
178.0777 22640.1 10
179.0857 24633 11
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