ACCESSION: MSBNK-Eawag-EQ324801
RECORD_TITLE: MCLY; LC-ESI-QFT; MS2; CE: 15%; 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 15 % (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: splash10-0uxu-3012672093-da3880e0250623580944
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0803 C9H11O+ 1 135.0804 -0.91
135.1169 C10H15+ 1 135.1168 0.83
143.0848 C11H11+ NA 143.0855 -5.16
163.1118 C11H15O+ 1 163.1117 0.5
175.1108 C10H13N3+ 1 175.1104 2.09
195.0766 C9H11N2O3+ 1 195.0764 0.96
213.0871 C9H13N2O4+ 1 213.087 0.59
218.1536 C14H20NO+ 3 218.1539 -1.38
226.1595 C2H22N6O6+ 2 226.1595 -0.13
237.1638 C18H21+ 3 237.1638 -0.06
258.1855 C17H24NO+ 3 258.1852 0.97
265.1182 C13H17N2O4+ 2 265.1183 -0.37
268.1652 C13H22N3O3+ 2 268.1656 -1.53
292.1555 C17H18N5+ 4 292.1557 -0.65
293.1132 C14H17N2O5+ 4 293.1132 0.06
297.1849 C20H25O2+ 4 297.1849 -0.02
310.1391 C14H20N3O5+ 2 310.1397 -1.94
314.2116 C20H28NO2+ 4 314.2115 0.44
320.2005 C22H26NO+ 4 320.2009 -1.25
352.2259 C21H28N4O+ 7 352.2258 0.4
357.1819 C21H21N6+ 5 357.1822 -0.81
375.1914 C20H27N2O5+ 4 375.1914 -0.2
394.2019 C10H30N6O10+ 4 394.2018 0.32
397.2078 C18H29N4O6+ 4 397.2082 -0.96
406.1968 C20H28N3O6+ 4 406.1973 -1.05
423.2243 C20H31N4O6+ 5 423.2238 1.27
426.2269 C25H32NO5+ 6 426.2275 -1.52
443.2529 C23H33N5O4+ 4 443.2527 0.37
446.2285 C23H32N3O6+ 5 446.2286 -0.16
449.2404 C24H35NO7+ 4 449.2408 -0.91
476.2501 C37H32+ 5 476.2499 0.51
477.236 C25H35NO8+ 4 477.2357 0.65
481.2695 C28H37N2O5+ 5 481.2697 -0.33
494.2609 C23H36N5O7+ 5 494.2609 -0.02
508.2384 C35H30N3O+ 7 508.2383 0.2
509.2647 C29H37N2O6+ 5 509.2646 0.2
532.2768 C26H38N5O7+ 6 532.2766 0.45
548.2753 C31H38N3O6+ 6 548.2755 -0.41
559.311 C41H39N2+ 6 559.3108 0.39
560.2712 C41H36O2+ 6 560.271 0.39
577.2979 C27H41N6O8+ 8 577.298 -0.18
580.3018 C32H42N3O7+ 7 580.3017 0.19
596.3078 C31H42N5O7+ 7 596.3079 -0.08
601.2875 C32H43NO10+ 7 601.2881 -1.07
656.3653 C34H50N5O8+ 8 656.3654 -0.16
660.335 C31H46N7O9+ 9 660.3352 -0.31
661.3588 C36H53O11+ 7 661.3582 0.78
675.3768 C40H53NO8+ 7 675.3766 0.29
679.346 C37H49N3O9+ 8 679.3463 -0.48
683.3758 C49H49NO2+ 10 683.3758 0.02
688.3376 C42H46N3O6+ 7 688.3381 -0.77
689.314 C32H45N6O11+ 10 689.3141 -0.17
693.3859 C38H53N4O8+ 8 693.3858 0.11
734.41 C37H58N4O11+ 9 734.4097 0.53
750.3657 C48H50N2O6+ 8 750.3663 -0.8
772.3509 C50H48N2O6+ 6 772.3507 0.21
785.4264 C47H61O10+ 8 785.4259 0.55
804.4221 C48H58N3O8+ 6 804.4218 0.38
817.4489 C44H61N6O9+ 6 817.4495 -0.62
822.4334 C49H56N7O5+ 7 822.4337 -0.37
823.4231 C42H59N6O11+ 6 823.4236 -0.69
833.4086 C43H57N6O11+ 5 833.408 0.74
840.4524 C46H66NO13+ 5 840.4529 -0.52
850.4337 C43H60N7O11+ 4 850.4345 -0.99
851.418 C43H59N6O12+ 4 851.4185 -0.64
868.4447 C43H62N7O12+ 3 868.4451 -0.48
901.4717 C50H67N3O12+ 4 901.4719 -0.3
924.4889 C52H68N4O11+ 2 924.4879 1.1
952.4812 C51H66N7O11+ 1 952.4815 -0.32
953.4672 C51H65N6O12+ 1 953.4655 1.78
956.511 C51H70N7O11+ 1 956.5128 -1.91
957.496 C51H69N6O12+ 1 957.4968 -0.83
970.491 C51H68N7O12+ 1 970.492 -1.08
974.5207 C51H72N7O12+ 1 974.5233 -2.76
984.5072 C52H70N7O12+ 1 984.5077 -0.53
985.4917 C52H69N6O13+ 1 985.4917 0.02
1002.5182 C52H72N7O13+ 1 1002.5183 -0.11
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
135.0803 59432.8 24
135.1169 9589.1 3
143.0848 9833.8 4
163.1118 144720.6 59
175.1108 9586.7 3
195.0766 94913.7 38
213.0871 108908.9 44
218.1536 14089.6 5
226.1595 19305 7
237.1638 27022.4 11
258.1855 317082.6 129
265.1182 93960.8 38
268.1652 47644 19
292.1555 40871.9 16
293.1132 34809.5 14
297.1849 129306.3 52
310.1391 249303 101
314.2116 28648.1 11
320.2005 15448.9 6
352.2259 11345.5 4
357.1819 15791.1 6
375.1914 931437.2 380
394.2019 18622.8 7
397.2078 100742.2 41
406.1968 34601.9 14
423.2243 482776.8 197
426.2269 55063.1 22
443.2529 9481.2 3
446.2285 493900 201
449.2404 86560.8 35
476.2501 143958.8 58
477.236 496835.5 202
481.2695 18972.3 7
494.2609 2017953.1 823
508.2384 58880.3 24
509.2647 747300.2 305
532.2768 98937 40
548.2753 81067.5 33
559.311 987100.6 402
560.2712 866324.7 353
577.2979 993913.8 405
580.3018 441131.3 180
596.3078 61377.3 25
601.2875 28035.7 11
656.3653 24323 9
660.335 21479.2 8
661.3588 96100.1 39
675.3768 27462.2 11
679.346 28865.9 11
683.3758 77131.7 31
688.3376 197211.4 80
689.314 167347.9 68
693.3859 529909.6 216
734.41 87133.2 35
750.3657 17289.5 7
772.3509 129207.7 52
785.4264 17314.2 7
804.4221 23497.2 9
817.4489 289721.3 118
822.4334 139460.7 56
823.4231 223712.5 91
833.4086 95407.9 38
840.4524 33033.9 13
850.4337 777997 317
851.418 1297631.6 529
868.4447 2447642.2 999
901.4717 65218.8 26
924.4889 11565.2 4
952.4812 94543.9 38
953.4672 97108.1 39
956.511 72188.1 29
957.496 93275.9 38
970.491 261683.1 106
974.5207 41062.2 16
984.5072 819239.5 334
985.4917 479674.8 195
1002.5182 1905285.1 777
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