ACCESSION: MSBNK-Eawag-EQ436154
RECORD_TITLE: Anabaenopeptin B; LC-ESI-QFT; MS2; CE: 60%; 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 4361
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: Anabaenopeptin B
CH$NAME: (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C41H60N10O9
CH$EXACT_MASS: 836.4545
CH$SMILES: CC(C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc3ccc(O)cc3)NC1=O)NC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
CH$IUPAC: InChI=1S/C41H60N10O9/c1-24(2)33-37(56)46-30(20-17-26-15-18-28(52)19-16-26)38(57)51(4)25(3)34(53)47-32(23-27-11-6-5-7-12-27)35(54)44-21-9-8-13-29(36(55)50-33)48-41(60)49-31(39(58)59)14-10-22-45-40(42)43/h5-7,11-12,15-16,18-19,24-25,29-33,52H,8-10,13-14,17,20-23H2,1-4H3,(H,44,54)(H,46,56)(H,47,53)(H,50,55)(H,58,59)(H4,42,43,45)(H2,48,49,60)/t25-,29+,30-,31-,32-,33-/m0/s1
CH$LINK: PUBCHEM
CID:10418061
CH$LINK: INCHIKEY
ZDOVFDLIJJGVQM-APNXPRSCSA-N
CH$LINK: CHEMSPIDER
8593493
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 5.792 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 190.9276
MS$FOCUSED_ION: PRECURSOR_M/Z 835.4472
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$SPLASH: splash10-001i-0900000000-55a544158a7405df03e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0346 C6H5O- 1 93.0346 0.15
99.0201 C3H3N2O2- 1 99.02 0.51
101.072 C4H9N2O- 1 101.072 -0.14
107.0502 C7H7O- 1 107.0502 0.05
113.0355 C4H5N2O2- 1 113.0357 -1.35
114.0563 C5H8NO2- 1 114.0561 1.79
119.05 C8H7O- 1 119.0502 -2.03
125.0719 C6H9N2O- 1 125.072 -1.48
127.0514 C5H7N2O2- 1 127.0513 0.96
131.0825 C5H11N2O2- 1 131.0826 -0.94
141.067 C6H9N2O2- 1 141.067 0.52
146.0609 C9H8NO- 1 146.0611 -1.4
153.0668 C7H9N2O2- 1 153.067 -1.16
156.0778 C6H10N3O2- 1 156.0779 -0.18
160.0769 C10H10NO- 1 160.0768 0.79
173.1041 C6H13N4O2- 1 173.1044 -1.79
227.118 C12H13N5- 2 227.1176 1.41
229.1333 C12H15N5- 1 229.1333 0.22
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
93.0346 7145.6 12
99.0201 8547.6 15
101.072 29871.5 52
107.0502 15327.9 26
113.0355 4566.4 8
114.0563 8389.9 14
119.05 32837.5 57
125.0719 9255 16
127.0514 10127.6 17
131.0825 567822.9 999
141.067 16448.2 28
146.0609 15488 27
153.0668 6720.5 11
156.0778 15774.2 27
160.0769 5807.3 10
173.1041 7083.4 12
227.118 7080.1 12
229.1333 29579.2 52
//
