ACCESSION: MSBNK-Eawag-EQ436103
RECORD_TITLE: Anabaenopeptin B; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-4590000000-c5017d6690ad7c778ded
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.59
60.0557 CH6N3+ 1 60.0556 0.63
70.0651 C4H8N+ 1 70.0651 -0.46
71.0491 C4H7O+ 1 71.0491 -0.88
72.0807 C4H10N+ 1 72.0808 -1.65
84.0808 C5H10N+ 1 84.0808 -0.02
86.0348 C2H4N3O+ 1 86.0349 -0.63
86.0601 C4H8NO+ 1 86.06 0.72
95.0604 C5H7N2+ 1 95.0604 0.63
96.0443 C5H6NO+ 1 96.0444 -1.02
97.0761 C5H9N2+ 1 97.076 0.39
112.0869 C5H10N3+ 1 112.0869 -0.14
113.0709 C5H9N2O+ 1 113.0709 0
114.055 C5H8NO2+ 1 114.055 0
115.0865 C5H11N2O+ 1 115.0866 -0.49
116.0706 C5H10NO2+ 1 116.0706 -0.42
120.0808 C8H10N+ 1 120.0808 0.15
129.1021 C6H13N2O+ 1 129.1022 -0.89
130.0975 C5H12N3O+ 1 130.0975 -0.01
141.0657 C6H9N2O2+ 1 141.0659 -1.2
142.0498 C6H8NO3+ 1 142.0499 -0.6
150.0911 C9H12NO+ 1 150.0913 -1.82
157.1083 C6H13N4O+ 1 157.1084 -0.36
158.0925 C6H12N3O2+ 1 158.0924 0.4
159.0764 C6H11N2O3+ 1 159.0764 -0.3
173.1038 C6H13N4O2+ 2 173.1033 2.92
174.1284 C12H16N+ 1 174.1277 3.68
175.1191 C6H15N4O2+ 1 175.119 0.65
184.0714 C7H10N3O3+ 1 184.0717 -1.51
200.1757 C10H22N3O+ 1 200.1757 -0.23
201.0984 C7H13N4O3+ 1 201.0982 1.06
205.1335 C12H17N2O+ 1 205.1335 -0.43
226.1552 C11H20N3O2+ 2 226.155 0.95
231.1497 H21N7O7+ 2 231.1497 0.11
249.1606 H23N7O8+ 3 249.1603 1.27
347.2441 C19H31N4O2+ 5 347.2442 -0.08
373.2239 C6H31N9O9+ 5 373.2239 -0.06
387.2405 C23H33NO4+ 5 387.2404 0.36
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
58.0652 72506.9 21
60.0557 207740.1 62
70.0651 813022.4 244
71.0491 17203.8 5
72.0807 25345.9 7
84.0808 321188.5 96
86.0348 13502.9 4
86.0601 42551.4 12
95.0604 10344.6 3
96.0443 6069.6 1
97.0761 10914.8 3
112.0869 258907.2 78
113.0709 89050.1 26
114.055 418214.9 126
115.0865 118813.3 35
116.0706 139739 42
120.0808 49018.6 14
129.1021 29483.6 8
130.0975 283607.7 85
141.0657 38288 11
142.0498 87787.3 26
150.0911 21524.6 6
157.1083 23929.9 7
158.0925 85655.5 25
159.0764 178199.2 53
173.1038 25903.8 7
174.1284 10653 3
175.1191 261548 78
184.0714 20255.2 6
200.1757 10603.5 3
201.0984 3315719 999
205.1335 9671.8 2
226.1552 18172.8 5
231.1497 30031.9 9
249.1606 14407 4
347.2441 12356.9 3
373.2239 16722.9 5
387.2405 7894.5 2
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