ACCESSION: MSBNK-Eawag-EQ436152
RECORD_TITLE: Anabaenopeptin B; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 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$SPLASH: splash10-0irr-0901405000-e28dc68d9908a6e075f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
127.0511 C5H7N2O2- 1 127.0513 -1.74
131.0825 C5H11N2O2- 1 131.0826 -0.94
156.0778 C6H10N3O2- 1 156.0779 -0.47
173.1037 C5H17O6- 3 173.1031 3.56
278.1508 C14H20N3O3- 3 278.151 -0.74
300.1345 C14H16N6O2- 3 300.134 1.44
331.2137 C18H27N4O2- 5 331.2139 -0.71
356.1979 C20H26N3O3- 4 356.198 -0.16
376.2342 C18H34NO7- 5 376.2341 0.33
402.2148 C20H28N5O4- 5 402.2147 0.21
429.2141 C22H29N4O5- 5 429.2143 -0.55
460.2562 C23H34N5O5- 5 460.2565 -0.68
516.2966 C28H36N8O2- 6 516.2967 -0.22
618.3291 C34H44N5O6- 5 618.3297 -0.91
661.3358 C35H45N6O7- 6 661.3355 0.43
775.4128 C40H55N8O8- 1 775.4148 -2.61
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
127.0511 4271.4 18
131.0825 170463.6 729
156.0778 16594.6 71
173.1037 207707.9 889
278.1508 5858.8 25
300.1345 8475 36
331.2137 33371.4 142
356.1979 14351.2 61
376.2342 11989.2 51
402.2148 182614.3 781
429.2141 14767.7 63
460.2562 7846.5 33
516.2966 6596.9 28
618.3291 16129.2 69
661.3358 233327.8 999
775.4128 11008.7 47
//
