ACCESSION: MSBNK-Eawag-EQ435955
RECORD_TITLE: Anabaenopeptin NZ857; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-014i-3900000000-f0dec78353fbbabfa2d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0093 C2H2NO2- 1 72.0091 2.64
93.0348 C6H5O- 1 93.0346 1.93
97.0046 C3HN2O2- 1 97.0044 2.18
98.0119 C3H2N2O2- 1 98.0122 -2.41
99.02 C3H3N2O2- 1 99.02 -0.51
101.0719 C4H9N2O- 1 101.072 -1.11
107.0502 C7H7O- 1 107.0502 -0.54
111.0202 C4H3N2O2- 1 111.02 1.66
119.0502 C8H7O- 1 119.0502 -0.23
124.0278 C5H4N2O2- 1 124.0278 -0.33
127.0515 C5H7N2O2- 1 127.0513 1.33
141.0666 C6H9N2O2- 1 141.067 -2.34
146.0602 C7H6N4- 1 146.0598 2.84
163.0401 C9H7O3- 1 163.0401 0.23
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
72.0093 18198.5 214
93.0348 25336.4 298
97.0046 7900.6 93
98.0119 7491.8 88
99.02 11992.3 141
101.0719 13649.6 160
107.0502 25345.7 298
111.0202 9418.9 111
119.0502 84766.8 999
124.0278 8209.7 96
127.0515 6069.2 71
141.0666 5982.4 70
146.0602 4308.5 50
163.0401 14053.1 165
//
