ACCESSION: MSBNK-Eawag-EQ436153
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 NEGATIVE
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 5.792 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 190.9276
MS$FOCUSED_ION: PRECURSOR_M/Z 835.4472
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$SPLASH: splash10-001i-0911000000-299c42bd2977e4fde7ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
101.0719 C4H9N2O- 1 101.072 -1.43
107.0502 C7H7O- 1 107.0502 0.05
114.0561 C5H8NO2- 1 114.0561 0.18
119.0502 C8H7O- 1 119.0502 -0.49
127.0512 C5H7N2O2- 1 127.0513 -1.14
131.0825 C5H11N2O2- 1 131.0826 -0.94
141.067 C6H9N2O2- 1 141.067 0.52
146.0615 C9H8NO- 1 146.0611 2.15
153.0667 C7H9N2O2- 1 153.067 -1.86
156.0772 C6H10N3O2- 2 156.0779 -4.19
160.0763 C10H10NO- 1 160.0768 -2.93
170.093 C7H12N3O2- 2 170.0935 -3.04
173.1037 C5H17O6- 3 173.1031 3.64
189.0666 C10H9N2O2- 1 189.067 -1.9
204.0657 C9H8N4O2- 2 204.0653 1.87
227.1174 C12H13N5- 2 227.1176 -1.07
229.1336 C12H15N5- 2 229.1333 1.15
231.1135 C13H15N2O2- 2 231.1139 -1.84
261.123 C12H15N5O2- 3 261.1231 -0.65
300.134 C14H16N6O2- 4 300.134 -0.09
331.214 C18H27N4O2- 5 331.2139 0.03
356.1969 C18H24N6O2- 5 356.1966 0.69
366.2189 C22H28N3O2- 5 366.2187 0.46
371.2094 C6H29N9O9- 5 371.2094 -0.04
402.2151 C20H28N5O4- 5 402.2147 0.97
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
101.0719 29439.7 61
107.0502 10196.8 21
114.0561 5419.8 11
119.0502 27727.1 58
127.0512 13830 29
131.0825 475055.9 999
141.067 17024.4 35
146.0615 19548.5 41
153.0667 12711.2 26
156.0772 30581.6 64
160.0763 18898.8 39
170.093 4542.8 9
173.1037 68104.5 143
189.0666 12836.2 26
204.0657 4394.6 9
227.1174 19138.7 40
229.1336 91053.9 191
231.1135 11871.9 24
261.123 13551 28
300.134 34722 73
331.214 31678.6 66
356.1969 8126.7 17
366.2189 8111.2 17
371.2094 4197.2 8
402.2151 15152.1 31
//
