ACCESSION: MSBNK-Eawag-EQ436105
RECORD_TITLE: Anabaenopeptin B; 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 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 POSITIVE
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 5.815 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 419.2347
MS$FOCUSED_ION: PRECURSOR_M/Z 837.4617
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$SPLASH: splash10-00di-9200000000-37502caf4091cd337048
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.87
60.0557 CH6N3+ 1 60.0556 1.08
68.0495 C4H6N+ 1 68.0495 0.05
69.0335 C4H5O+ 1 69.0335 -0.08
70.0651 C4H8N+ 1 70.0651 -0.13
71.0491 C4H7O+ 1 71.0491 -0.24
72.0807 C4H10N+ 1 72.0808 -0.59
73.0635 C2H7N3+ 1 73.0634 0.55
84.0808 C5H10N+ 1 84.0808 0.25
86.0349 C2H4N3O+ 1 86.0349 -0.19
86.0601 C4H8NO+ 1 86.06 0.99
95.0604 C5H7N2+ 1 95.0604 0.71
96.0446 C5H6NO+ 1 96.0444 2.63
97.0759 C5H9N2+ 1 97.076 -1.26
98.06 C5H8NO+ 1 98.06 -0.28
99.044 C5H7O2+ 1 99.0441 -0.77
103.0543 C8H7+ 1 103.0542 0.38
105.07 C8H9+ 1 105.0699 1.03
107.0491 C7H7O+ 1 107.0491 -0.06
112.087 C5H10N3+ 1 112.0869 0.27
113.0709 C5H9N2O+ 1 113.0709 -0.47
114.055 C5H8NO2+ 1 114.055 0.2
115.0867 C5H11N2O+ 1 115.0866 1.36
116.0706 C5H10NO2+ 1 116.0706 -0.42
120.0808 C8H10N+ 1 120.0808 0.21
130.0975 C5H12N3O+ 1 130.0975 -0.13
141.066 C6H9N2O2+ 1 141.0659 0.74
142.0502 C6H8NO3+ 1 142.0499 2.2
158.0925 C6H12N3O2+ 1 158.0924 0.78
159.0766 C6H11N2O3+ 1 159.0764 1.33
201.0982 C7H13N4O3+ 1 201.0982 -0.16
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
58.0652 124153.2 67
60.0557 219748.2 118
68.0495 43455.2 23
69.0335 14100.6 7
70.0651 1848908.2 999
71.0491 133682.1 72
72.0807 31033.9 16
73.0635 33147 17
84.0808 298519.5 161
86.0349 10899.1 5
86.0601 50817.8 27
95.0604 14957.8 8
96.0446 40087.3 21
97.0759 11377.7 6
98.06 12243.7 6
99.044 25856 13
103.0543 12618.7 6
105.07 10602.6 5
107.0491 64480 34
112.087 54359.3 29
113.0709 71299 38
114.055 332588.2 179
115.0867 24245.3 13
116.0706 32744.8 17
120.0808 86872.9 46
130.0975 187638 101
141.066 14755.9 7
142.0502 16761.5 9
158.0925 8961.2 4
159.0766 13846.6 7
201.0982 78745.9 42
//
