ACCESSION: MSBNK-Eawag-EQ435952
RECORD_TITLE: Anabaenopeptin NZ857; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.928 min
AC$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: splash10-0ugi-0513906100-96f79c3411d64d1674a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
99.02 C3H3N2O2- 1 99.02 0.26
119.0503 C8H7O- 1 119.0502 0.54
127.051 C5H7N2O2- 1 127.0513 -2.46
160.0771 C10H10NO- 1 160.0768 1.69
163.0397 C9H7O3- 1 163.0401 -2.11
180.0662 C9H10NO3- 1 180.0666 -2.2
189.0674 C10H9N2O2- 1 189.067 2.25
204.0667 C11H10NO3- 1 204.0666 0.34
229.1346 C14H17N2O- 2 229.1346 -0.33
261.124 C14H17N2O3- 3 261.1245 -1.62
278.1519 C16H22O4- 3 278.1524 -1.53
300.1373 C4H22N5O10- 3 300.1372 0.36
320.1985 C17H26N3O3- 3 320.198 1.65
331.2159 C6H31N6O9- 3 331.2158 0.28
346.1791 C20H26O5- 3 346.1786 1.66
370.2153 C9H32N5O10- 4 370.2155 -0.49
402.2183 C25H28N3O2- 3 402.2187 -0.94
413.2228 C27H29N2O2- 4 413.2235 -1.57
416.2313 C23H32N2O5- 3 416.2317 -0.88
443.2292 C22H35O9- 5 443.2287 1.33
459.2343 C21H35N2O9- 4 459.2348 -1.07
474.2707 C23H40NO9- 3 474.2709 -0.4
632.3431 C32H48N4O9- 5 632.3427 0.63
675.351 C36H47N6O7- 5 675.3512 -0.32
732.3727 C38H50N7O8- 3 732.3726 0.14
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
99.02 4649.1 24
119.0503 9105.2 47
127.051 5253.9 27
160.0771 5345.3 28
163.0397 17338.2 91
180.0662 114168.2 601
189.0674 4886.7 25
204.0667 6346 33
229.1346 7446.8 39
261.124 13348.3 70
278.1519 9149.1 48
300.1373 19665.9 103
320.1985 5644.1 29
331.2159 48144.1 253
346.1791 10053 52
370.2153 17169.5 90
402.2183 188565.5 992
413.2228 11245.4 59
416.2313 14144.4 74
443.2292 14600.6 76
459.2343 22861.7 120
474.2707 13957.9 73
632.3431 14880 78
675.351 189736.2 999
732.3727 35456.4 186
//
