ACCESSION: MSBNK-Eawag-EQ324804
RECORD_TITLE: MCLY; LC-ESI-QFT; MS2; CE: 60%; 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)
COMMENT: EQ cyanopeptide spectra replaced with more comprehensive acquisition.
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 60 % (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: splash10-052r-2900000000-abf5511946295f4b37c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0237 C2H4NO2+ 1 74.0237 0.38
77.0385 C6H5+ 1 77.0386 -1.43
79.0542 C6H7+ 1 79.0542 -0.4
80.0495 C5H6N+ 1 80.0495 -0.01
81.0699 C6H9+ 1 81.0699 -0.22
82.0287 C4H4NO+ 1 82.0287 -0.65
82.0651 C5H8N+ 1 82.0651 0.17
84.0444 C4H6NO+ 1 84.0444 0.08
85.0284 C4H5O2+ 1 85.0284 -0.38
86.0964 C5H12N+ 1 86.0964 -0.17
91.0543 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 0.62
94.0651 C6H8N+ 1 94.0651 0.01
95.0492 C6H7O+ 1 95.0491 0.34
95.0856 C7H11+ 1 95.0855 1.05
96.0808 C6H10N+ 1 96.0808 -0.16
99.0917 C5H11N2+ 1 99.0917 -0.19
102.0549 C4H8NO2+ 1 102.055 -0.34
103.0542 C8H7+ 1 103.0542 -0.06
105.0449 C6H5N2+ 1 105.0447 1.52
105.0699 C8H9+ 1 105.0699 0.16
107.0855 C8H11+ 1 107.0855 -0.07
108.0681 C6H8N2+ 1 108.0682 -0.62
108.0809 C7H10N+ 1 108.0808 0.9
109.0649 C7H9O+ 1 109.0648 0.9
110.06 C6H8NO+ 1 110.06 -0.44
110.0963 C7H12N+ 1 110.0964 -1.07
112.0757 C6H10NO+ 1 112.0757 0.16
113.0234 C5H5O3+ 1 113.0233 0.98
113.0712 C5H9N2O+ 1 113.0709 2.23
115.0542 C9H7+ 1 115.0542 0.03
117.0699 C9H9+ 1 117.0699 -0.14
118.0649 C8H8N+ 1 118.0651 -2.24
119.0491 C8H7O+ 1 119.0491 0.07
119.0603 C7H7N2+ 1 119.0604 -0.21
119.0855 C9H11+ 1 119.0855 0.06
120.0572 C8H8O+ 1 120.057 1.98
120.0806 C8H10N+ 1 120.0808 -1.63
120.0935 C9H12+ 1 120.0934 1.08
121.0649 C8H9O+ 1 121.0648 0.52
121.076 C7H9N2+ 1 121.076 -0.07
121.1013 C9H13+ 1 121.1012 0.83
122.06 C7H8NO+ 1 122.06 -0.18
122.0965 C8H12N+ 1 122.0964 0.31
123.0917 C7H11N2+ 1 123.0917 -0.06
124.0755 C7H10NO+ 1 124.0757 -1.32
124.1123 C8H14N+ 1 124.1121 1.69
125.071 C6H9N2O+ 1 125.0709 0.58
127.0866 C6H11N2O+ 1 127.0866 -0.16
128.0619 C10H8+ 1 128.0621 -1.31
128.0707 C6H10NO2+ 1 128.0706 1.12
129.0696 C10H9+ 1 129.0699 -1.85
130.0499 C5H8NO3+ 1 130.0499 0.08
130.0653 C9H8N+ 1 130.0651 1.5
130.0773 C10H10+ 1 130.0777 -2.98
131.0854 C10H11+ 1 131.0855 -1.06
132.0808 C9H10N+ 1 132.0808 0.49
133.1013 C10H13+ 1 133.1012 0.71
135.0804 C9H11O+ 1 135.0804 -0.35
135.1168 C10H15+ 1 135.1168 -0.52
136.0757 C8H10NO+ 1 136.0757 0.04
138.0549 C7H8NO2+ 1 138.055 -0.75
139.0867 C7H11N2O+ 1 139.0866 0.55
140.071 C7H10NO2+ 1 140.0706 3.11
143.0858 C11H11+ 1 143.0855 1.67
145.0645 C10H9O+ 1 145.0648 -2.35
145.1011 C11H13+ 1 145.1012 -0.72
146.0602 C9H8NO+ 1 146.06 1.15
146.0963 C10H12N+ 1 146.0964 -0.58
146.1088 C11H14+ 1 146.109 -1.23
148.0756 C9H10NO+ 1 148.0757 -0.67
149.071 C8H9N2O+ 1 149.0709 0.4
151.0864 C8H11N2O+ 1 151.0866 -0.95
152.0709 C8H10NO2+ 1 152.0706 1.84
155.0814 C7H11N2O2+ 1 155.0815 -0.43
157.1338 C8H17N2O+ 1 157.1335 1.64
158.0962 C11H12N+ 1 158.0964 -1.31
159.0803 C11H11O+ 1 159.0804 -0.93
159.1171 C12H15+ 1 159.1168 1.7
160.1118 C11H14N+ 1 160.1121 -1.59
161.0961 C11H13O+ 1 161.0961 0.31
162.0552 C9H8NO2+ 1 162.055 1.27
162.0912 C10H12NO+ 1 162.0913 -0.94
162.1283 C11H16N+ 1 162.1277 3.24
163.1118 C11H15O+ 1 163.1117 0.13
165.0699 C13H9+ 1 165.0699 0.08
166.0775 C13H10+ 1 166.0777 -1.42
167.0816 C8H11N2O2+ 1 167.0815 0.44
169.0997 C13H13+ NA 169.1012 -8.53
173.0962 C12H13O+ 1 173.0961 0.59
174.0912 C11H12NO+ 1 174.0913 -0.57
176.1075 C11H14NO+ 1 176.107 2.93
179.0854 C14H11+ 2 179.0855 -0.94
180.0933 C14H12+ 2 180.0934 -0.2
181.1006 C14H13+ 1 181.1012 -3.43
181.1335 C10H17N2O+ 1 181.1335 0.04
188.1432 C13H18N+ 1 188.1434 -0.77
192.0662 C10H10NO3+ 1 192.0655 3.41
194.1089 C15H14+ 3 194.109 -0.37
194.1652 C11H20N3+ 1 194.1652 0
195.0767 C9H11N2O3+ 1 195.0764 1.58
196.0609 C9H10NO4+ 2 196.0604 2.28
202.0863 C12H12NO2+ 1 202.0863 0.41
204.1393 CH22N3O8+ 2 204.1401 -4.26
207.117 C16H15+ 3 207.1168 0.92
213.0873 C9H13N2O4+ 2 213.087 1.45
218.1537 C14H20NO+ 2 218.1539 -0.89
219.1134 C12H15N2O2+ 1 219.1128 2.67
226.1594 C2H22N6O6+ 2 226.1595 -0.8
237.1634 C18H21+ 3 237.1638 -1.54
248.0917 C13H14NO4+ 1 248.0917 -0.15
265.117 C11H15N5O3+ 2 265.1169 0.09
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
74.0237 25916.1 15
77.0385 25808.6 15
79.0542 251909 148
80.0495 30549.5 17
81.0699 22505.8 13
82.0287 25752.6 15
82.0651 184075.3 108
84.0444 305804.5 179
84.0807 13807 8
85.0284 13547.8 7
86.0599 17300.3 10
86.0964 671257.6 394
91.0543 894524.9 526
93.0699 362404.9 213
94.0651 41770.8 24
95.0492 183581.2 107
95.0856 39862 23
96.0808 34313.5 20
99.0917 171366.7 100
102.0549 41499.8 24
103.0542 769001.7 452
105.0449 59092.5 34
105.0699 687913.4 404
107.0493 52392.6 30
107.0855 1698144.8 999
108.0681 8729.7 5
108.0809 15822.6 9
109.0649 79309.6 46
110.06 91756.9 53
110.0963 15852 9
112.0757 10159.1 5
113.0234 48812 28
113.0712 38040 22
115.0542 100660.2 59
117.0699 215374.3 126
118.0649 18400.5 10
119.0491 156946 92
119.0603 30271.3 17
119.0855 88564.1 52
120.0572 18670.9 10
120.0806 27012.8 15
120.0935 14966.4 8
121.0649 24747.3 14
121.076 65418.8 38
121.1013 28386.9 16
122.06 23576.9 13
122.0965 42700.4 25
123.0917 29395.7 17
124.0755 43659 25
124.1123 49040.4 28
125.071 17887 10
127.0866 1373136.9 807
128.0619 48601 28
128.0707 30065.6 17
129.0696 62500.4 36
130.0499 56619.3 33
130.0653 16000 9
130.0773 10758.8 6
131.0854 122882.6 72
132.0808 17034.2 10
133.1013 62756.2 36
135.0804 680672.1 400
135.1168 583507.2 343
136.0757 1010407.1 594
138.0549 149420 87
139.0867 25892.1 15
140.071 14568.8 8
143.0858 64395.1 37
145.0645 7798.7 4
145.1011 84537.5 49
146.0602 73954.5 43
146.0963 59928 35
146.1088 24242.4 14
148.0756 7159.9 4
149.071 123492.3 72
151.0864 19481.1 11
152.0709 11158.7 6
155.0814 195295.7 114
157.1338 29512.5 17
158.0962 9434.6 5
159.0803 22083.6 12
159.1171 28005.6 16
160.1118 10362.9 6
161.0961 25306 14
162.0552 17591.5 10
162.0912 51571.6 30
162.1283 36938.5 21
163.1118 162953.1 95
165.0699 21775.6 12
166.0775 15466.5 9
167.0816 455529.4 267
169.0997 14902.7 8
173.0962 26955.5 15
174.0912 25711.7 15
176.1075 36643.2 21
179.0854 15847.4 9
180.0933 21772.1 12
181.1006 31024.4 18
181.1335 38562.4 22
188.1432 16696.3 9
192.0662 14250.9 8
194.1089 11556.3 6
194.1652 14061.4 8
195.0767 171453.4 100
196.0609 24021.3 14
202.0863 23407.5 13
204.1393 7667.9 4
207.117 13578.2 7
213.0873 244804.8 144
218.1537 25678.5 15
219.1134 14335.6 8
226.1594 37179 21
237.1634 6929.8 4
248.0917 24372.7 14
265.117 22107.1 13
//
