ACCESSION: MSBNK-Eawag-EQ436104
RECORD_TITLE: Anabaenopeptin B; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-9520000000-8868aea9599e8b1ce800
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.4
60.0557 CH6N3+ 1 60.0556 1.08
68.0495 C4H6N+ 1 68.0495 0.16
70.0651 C4H8N+ 1 70.0651 -0.13
71.0491 C4H7O+ 1 71.0491 -0.24
72.0807 C4H10N+ 1 72.0808 -0.81
73.0635 C2H7N3+ 1 73.0634 0.03
84.0808 C5H10N+ 1 84.0808 0.16
85.0761 C4H9N2+ 1 85.076 0.83
86.0348 C2H4N3O+ 1 86.0349 -0.54
86.06 C4H8NO+ 1 86.06 0.01
88.0756 C4H10NO+ 1 88.0757 -1.28
95.0603 C5H7N2+ 1 95.0604 -1.06
96.0443 C5H6NO+ 1 96.0444 -0.79
97.0761 C5H9N2+ 1 97.076 0.63
99.044 C5H7O2+ 1 99.0441 -0.46
107.0492 C7H7O+ 1 107.0491 0.72
112.0869 C5H10N3+ 1 112.0869 0.13
113.0709 C5H9N2O+ 1 113.0709 -0.4
114.055 C5H8NO2+ 1 114.055 0.2
115.0866 C5H11N2O+ 1 115.0866 0.1
116.0705 C5H10NO2+ 1 116.0706 -0.88
120.0808 C8H10N+ 1 120.0808 0.59
129.1024 C6H13N2O+ 1 129.1022 1.12
130.0975 C5H12N3O+ 1 130.0975 0.34
141.066 C6H9N2O2+ 1 141.0659 0.85
142.0499 C6H8NO3+ 1 142.0499 0.05
150.0912 C9H12NO+ 1 150.0913 -1.11
155.0811 C7H11N2O2+ 1 155.0815 -2.69
158.0925 C6H12N3O2+ 1 158.0924 0.49
159.0764 C6H11N2O3+ 1 159.0764 -0.01
174.1278 C12H16N+ 1 174.1277 0.7
175.119 C6H15N4O2+ 1 175.119 0.04
183.1489 C10H19N2O+ 1 183.1492 -1.68
201.0985 C7H13N4O3+ 1 201.0982 1.36
226.1561 C13H22O3+ 2 226.1563 -1.28
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
58.0652 98808.7 60
60.0557 252803.2 155
68.0495 14497.8 8
70.0651 1620227 999
71.0491 79118.7 48
72.0807 32131.1 19
73.0635 16230.2 10
84.0808 328877.7 202
85.0761 11208.8 6
86.0348 21721.8 13
86.06 61566.4 37
88.0756 12836.3 7
95.0603 13130.4 8
96.0443 32912.6 20
97.0761 14390.5 8
99.044 29012.2 17
107.0492 49721.9 30
112.0869 151471.2 93
113.0709 139117.7 85
114.055 536509.1 330
115.0866 69919.5 43
116.0705 84915.6 52
120.0808 86722 53
129.1024 29050.5 17
130.0975 344331.7 212
141.066 27359.5 16
142.0499 58055.4 35
150.0912 11611.8 7
155.0811 5269.4 3
158.0925 33584 20
159.0764 80325.7 49
174.1278 9403.5 5
175.119 19403.2 11
183.1489 6188.1 3
201.0985 635128.5 391
226.1561 9952.2 6
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