ACCESSION: MSBNK-Eawag-EQ436106
RECORD_TITLE: Anabaenopeptin B; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-fc60a53a59911f601a4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.07
60.0557 CH6N3+ 1 60.0556 0.63
67.0542 C5H7+ 1 67.0542 -0.68
68.0495 C4H6N+ 1 68.0495 -0.06
70.0651 C4H8N+ 1 70.0651 -0.46
71.0491 C4H7O+ 1 71.0491 -0.56
72.0808 C4H10N+ 1 72.0808 -0.17
73.0634 C2H7N3+ 1 73.0634 -0.18
84.0808 C5H10N+ 1 84.0808 -0.21
85.0761 C4H9N2+ 1 85.076 0.65
86.0601 C4H8NO+ 1 86.06 0.81
88.0755 C4H10NO+ 1 88.0757 -1.97
95.0492 C6H7O+ 1 95.0491 0.74
95.0604 C5H7N2+ 1 95.0604 0.07
96.0442 C5H6NO+ 1 96.0444 -1.58
97.0759 C5H9N2+ 1 97.076 -0.86
99.0441 C5H7O2+ 1 99.0441 0.23
103.0542 C8H7+ 1 103.0542 -0.58
105.0698 C8H9+ 1 105.0699 -0.42
107.0491 C7H7O+ 1 107.0491 -0.42
112.0869 C5H10N3+ 1 112.0869 -0.55
113.0712 C5H9N2O+ 1 113.0709 2.64
114.0549 C5H8NO2+ 1 114.055 -0.2
120.0808 C8H10N+ 1 120.0808 -0.11
130.0974 C5H12N3O+ 1 130.0975 -0.72
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
58.0652 132061.5 81
60.0557 173120.8 107
67.0542 9335.2 5
68.0495 56117.3 34
70.0651 1612420.6 999
71.0491 156177.9 96
72.0808 28356.4 17
73.0634 49965.6 30
84.0808 283751.2 175
85.0761 7400.7 4
86.0601 25710.7 15
88.0755 7086.8 4
95.0492 11151.5 6
95.0604 9441.8 5
96.0442 36059.3 22
97.0759 7072.6 4
99.0441 22165.2 13
103.0542 35736.7 22
105.0698 9460.8 5
107.0491 79676.9 49
112.0869 20346.8 12
113.0712 26536.9 16
114.0549 131025.4 81
120.0808 83763.2 51
130.0974 55804.7 34
//
