ACCESSION: MSBNK-Eawag-EQ436102
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 POSITIVE
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 5.815 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$SPLASH: splash10-0udi-0290000000-5add7b55300e1ff1c605
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.4
60.0557 CH6N3+ 1 60.0556 0.57
70.065 C4H8N+ 1 70.0651 -1.22
84.0808 C5H10N+ 1 84.0808 -0.21
112.0868 C5H10N3+ 1 112.0869 -1.16
114.0549 C5H8NO2+ 1 114.055 -0.34
115.0866 C5H11N2O+ 1 115.0866 -0.3
116.0707 C5H10NO2+ 1 116.0706 0.76
130.0975 C5H12N3O+ 1 130.0975 -0.01
157.1086 C6H13N4O+ 1 157.1084 1.58
158.0925 C6H12N3O2+ 1 158.0924 0.68
159.0767 C6H11N2O3+ 1 159.0764 1.53
169.1336 C9H17N2O+ 1 169.1335 0.23
175.119 C6H15N4O2+ 1 175.119 0.39
201.0984 C7H13N4O3+ 1 201.0982 0.91
231.1496 H21N7O7+ 2 231.1497 -0.48
263.1387 C14H19N2O3+ 3 263.139 -1.25
362.2076 C19H28N3O4+ 4 362.2074 0.54
460.2927 C25H34N9+ 6 460.2932 -1.06
637.3707 C34H49N6O6+ 7 637.3708 -0.16
837.4622 C41H61N10O9+ 1 837.4617 0.53
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
58.0652 15025.9 2
60.0557 63392.8 10
70.065 89868.6 15
84.0808 212637.3 36
112.0868 51147.6 8
114.0549 78037.5 13
115.0866 20452.2 3
116.0707 46427.8 7
130.0975 56626.7 9
157.1086 17147.3 2
158.0925 47382.3 8
159.0767 37737 6
169.1336 6996.1 1
175.119 1123868.6 190
201.0984 5888439 999
231.1496 37981.1 6
263.1387 44013.7 7
362.2076 36762.9 6
460.2927 17570.1 2
637.3707 91049.7 15
837.4622 113649.2 19
//
