ACCESSION: MSBNK-Eawag-EQ435953
RECORD_TITLE: Anabaenopeptin NZ857; LC-ESI-QFT; MS2; CE: 45%; 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 4359
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: Anabaenopeptin NZ857
CH$NAME: 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C45H59N7O10
CH$EXACT_MASS: 857.4323
CH$SMILES: CCC(C)C1C(=O)NC(C(=O)N(CC(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCC3=CC=C(C=C3)O)C)CCC4=CC=C(C=C4)O
CH$IUPAC: InChI=1S/C45H59N7O10/c1-4-28(2)39-42(58)48-36(24-18-30-15-21-33(54)22-16-30)43(59)52(3)27-38(55)47-35(23-17-29-13-19-32(53)20-14-29)40(56)46-25-9-8-12-34(41(57)51-39)49-45(62)50-37(44(60)61)26-31-10-6-5-7-11-31/h5-7,10-11,13-16,19-22,28,34-37,39,53-54H,4,8-9,12,17-18,23-27H2,1-3H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)
CH$LINK: PUBCHEM
CID:74392588
CH$LINK: INCHIKEY
HRGWILAIPXJBIB-UHFFFAOYSA-N
AC$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 45 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.928 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 190.928
MS$FOCUSED_ION: PRECURSOR_M/Z 856.4251
MS$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: splash10-01si-1931000000-2bdb928d6b1a73e75b62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0092 C2H2NO2- 1 72.0091 1.58
93.0345 C6H5O- 1 93.0346 -0.61
97.0046 C3HN2O2- 1 97.0044 2.1
99.0199 C3H3N2O2- 1 99.02 -1.13
101.0721 C4H9N2O- 1 101.072 0.93
102.0559 C4H8NO2- 1 102.0561 -1.75
107.0503 C7H7O- 1 107.0502 0.67
119.0503 C8H7O- 1 119.0502 0.41
127.0514 C5H7N2O2- 1 127.0513 0.61
139.0877 C7H11N2O- 1 139.0877 -0.09
141.0666 C6H9N2O2- 1 141.067 -2.44
146.0611 C9H8NO- 1 146.0611 -0.5
153.0672 C7H9N2O2- 1 153.067 1.64
155.0825 C7H11N2O2- 1 155.0826 -0.68
160.0767 C10H10NO- 1 160.0768 -0.6
163.0397 C9H7O3- 1 163.0401 -2.39
166.0866 C7H10N4O- 2 166.086 3.37
170.0932 C7H12N3O2- 1 170.0935 -2.02
180.0661 C9H10NO3- 2 180.0666 -2.62
181.0982 C9H13N2O2- 1 181.0983 -0.09
189.0665 C10H9N2O2- 2 189.067 -2.6
204.0655 C9H8N4O2- 1 204.0653 1.16
227.1188 C14H15N2O- 2 227.119 -0.72
229.1345 C14H17N2O- 2 229.1346 -0.79
231.1137 C13H15N2O2- 2 231.1139 -1.03
243.1145 H17N7O8- 3 243.1144 0.54
261.1247 C14H17N2O3- 2 261.1245 0.84
278.1525 C16H22O4- 3 278.1524 0.44
300.136 C16H18N3O3- 3 300.1354 2.06
314.1526 C19H22O4- 4 314.1524 0.64
331.2163 C6H31N6O9- 3 331.2158 1.48
380.2371 C13H36N2O10- 5 380.2375 -1.11
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
72.0092 16088.2 147
93.0345 27466.3 252
97.0046 5886.5 54
99.0199 21671.3 199
101.0721 37799.9 347
102.0559 5664.7 52
107.0503 14535.8 133
119.0503 60791 558
127.0514 16038.5 147
139.0877 13181.2 121
141.0666 18579.4 170
146.0611 24752 227
153.0672 9582.7 88
155.0825 10898.2 100
160.0767 22436 206
163.0397 51560.2 473
166.0866 7941 72
170.0932 10985.1 100
180.0661 108716.4 999
181.0982 4110.4 37
189.0665 18318.9 168
204.0655 5931.4 54
227.1188 20124.7 184
229.1345 88224.9 810
231.1137 11611.9 106
243.1145 4121.4 37
261.1247 11147 102
278.1525 7577.4 69
300.136 23787.6 218
314.1526 14947.4 137
331.2163 25272.7 232
380.2371 11767.3 108
//
