ACCESSION: MSBNK-Eawag-EQ324852
RECORD_TITLE: MCLY; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.715 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 190.9277
MS$FOCUSED_ION: PRECURSOR_M/Z 1000.5037
MS$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: splash10-003r-0951110004-47f40c04444ee7d8d4c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
99.0563 C4H7N2O- 1 99.0564 -1.04
100.04 C4H6NO2- 1 100.0404 -3.55
110.0248 C5H4NO2- 1 110.0248 0.68
112.0403 C5H6NO2- 1 112.0404 -0.97
119.0503 C8H7O- 1 119.0502 0.53
124.0404 C6H6NO2- 1 124.0404 0.24
127.0514 C5H7N2O2- 1 127.0513 0.42
128.0353 C5H6NO3- 1 128.0353 -0.08
129.1032 C6H13N2O- 1 129.1033 -1.05
130.0874 C6H12NO2- 1 130.0874 0.37
139.0876 C7H11N2O- 1 139.0877 -0.69
153.0665 C7H9N2O2- 1 153.067 -2.76
155.0825 C7H11N2O2- 1 155.0826 -0.65
162.056 C9H8NO2- 1 162.0561 -0.1
165.1025 C7H11N5- 1 165.102 3.05
170.0933 C7H12N3O2- 1 170.0935 -1.06
171.0769 C7H11N2O3- 2 171.0775 -3.66
181.0608 C6H7N5O2- 1 181.0605 1.61
182.1289 C7H14N6- 1 182.1285 2.14
183.1138 C9H15N2O2- 1 183.1139 -0.47
184.0611 C8H10NO4- 2 184.0615 -2.34
198.1242 C9H16N3O2- 2 198.1248 -3.18
200.1393 C7H16N6O- 1 200.1391 1.11
205.0608 C8H7N5O2- 1 205.0605 1.18
205.0966 C9H11N5O- 1 205.0969 -1.32
211.0718 C9H11N2O4- 2 211.0724 -2.95
212.1394 C8H16N6O- 2 212.1391 1.59
222.1237 C9H14N6O- 2 222.1235 1.13
226.1182 C8H14N6O2- 2 226.1184 -0.96
234.0105 C3H8NO11- 4 234.0103 1.13
240.1342 C9H16N6O2- 2 240.134 0.6
255.0766 C12H9N5O2- 2 255.0762 1.53
265.1656 C11H19N7O- 3 265.1657 -0.06
273.087 C12H11N5O3- 2 273.0867 0.78
283.1761 C11H21N7O2- 3 283.1762 -0.37
284.1604 C11H20N6O3- 2 284.1602 0.72
293.1608 C13H25O7- 3 293.1606 0.62
308.1622 C15H22N3O4- 4 308.1616 2.04
311.1721 C14H23N4O4- 3 311.1725 -1.15
313.1821 C8H29N2O10- 4 313.1828 -2.03
370.2036 C23H24N5- 5 370.2037 -0.37
394.2113 C6H32N7O12- 5 394.2114 -0.37
402.2097 C14H32N3O10- 5 402.2093 0.87
412.2212 C20H32N2O7- 5 412.2215 -0.72
424.2136 C11H32N6O11- 6 424.2135 0.31
432.2544 C28H34NO3- 5 432.2544 -0.01
468.2457 C35H32O- 6 468.2459 -0.29
475.2612 C30H31N6- 7 475.2616 -0.67
543.2856 C31H37N5O4- 6 543.2851 0.96
586.2905 C32H38N6O5- 5 586.2909 -0.78
587.276 C34H39N2O7- 6 587.2763 -0.48
644.2998 C39H40N4O5- 6 644.3004 -1.02
698.3075 C37H42N6O8- 8 698.307 0.75
708.3978 C38H54N5O8- 8 708.3978 0.07
725.4228 C37H61N2O12- 9 725.423 -0.33
781.3475 C46H47N5O7- 6 781.3481 -0.83
881.4391 C52H59N5O8- 3 881.4369 2.44
956.5159 C51H70N7O11- 1 956.5139 2.11
982.4932 C52H68N7O12- 1 982.4931 0.1
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
99.0563 15374.6 16
100.04 5689 6
110.0248 72222.3 78
112.0403 15552.9 16
119.0503 18272 19
124.0404 42719.9 46
127.0514 15522.3 16
128.0353 921829.3 999
129.1032 21093.1 22
130.0874 4842.8 5
139.0876 11227 12
153.0665 39597.9 42
155.0825 19483.9 21
162.056 22595.4 24
165.1025 32226.7 34
170.0933 14526 15
171.0769 5200.3 5
181.0608 24219.8 26
182.1289 13676.1 14
183.1138 10697.3 11
184.0611 34388.1 37
198.1242 7753.3 8
200.1393 68475.6 74
205.0608 11385.6 12
205.0966 10968.2 11
211.0718 30798.4 33
212.1394 17726.4 19
222.1237 11924 12
226.1182 34201.3 37
234.0105 5521.2 5
240.1342 49439.8 53
255.0766 7129.9 7
265.1656 186215.2 201
273.087 47891.6 51
283.1761 333624.2 361
284.1604 10753.8 11
293.1608 15023.6 16
308.1622 10947.4 11
311.1721 104033.8 112
313.1821 15429.7 16
370.2036 13983.7 15
394.2113 15199.2 16
402.2097 9749 10
412.2212 66146.4 71
424.2136 27211.9 29
432.2544 55256.3 59
468.2457 25911.8 28
475.2612 11037.5 11
543.2856 15082.8 16
586.2905 26911.3 29
587.276 181264.2 196
644.2998 26909.8 29
698.3075 19691.7 21
708.3978 39513 42
725.4228 17552.3 19
781.3475 70024.2 75
881.4391 14574.5 15
956.5159 20266.1 21
982.4932 710712.2 770
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