ACCESSION: MSBNK-Eawag-EQ436109
RECORD_TITLE: Anabaenopeptin B; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-00di-9000000000-f39191dd613f08988d0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.33
60.0557 CH6N3+ 1 60.0556 0.63
67.0543 C5H7+ 1 67.0542 0.91
68.0495 C4H6N+ 1 68.0495 -0.29
70.0651 C4H8N+ 1 70.0651 -0.02
71.0492 C4H7O+ 1 71.0491 0.41
72.0808 C4H10N+ 1 72.0808 0.57
73.0635 C2H7N3+ 1 73.0634 0.24
79.0542 C6H7+ 1 79.0542 -0.3
82.0652 C5H8N+ 1 82.0651 1.2
84.0808 C5H10N+ 1 84.0808 0.34
86.0601 C4H8NO+ 1 86.06 0.19
91.0543 C7H7+ 1 91.0542 1.35
95.0491 C6H7O+ 1 95.0491 -0.95
96.0444 C5H6NO+ 1 96.0444 -0.07
103.0542 C8H7+ 1 103.0542 -0.14
105.0448 C6H5N2+ 1 105.0447 1.16
107.0492 C7H7O+ 1 107.0491 0.15
114.0551 C5H8NO2+ 1 114.055 1.14
120.0807 C8H10N+ 1 120.0808 -0.74
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
58.0652 130670.2 126
60.0557 84920.6 82
67.0543 11319.8 10
68.0495 53570.1 51
70.0651 1030111.5 999
71.0492 87719.8 85
72.0808 13692.1 13
73.0635 40204.4 38
79.0542 11892.9 11
82.0652 12889.2 12
84.0808 214202.4 207
86.0601 7172.8 6
91.0543 18135 17
95.0491 43360 42
96.0444 11761.5 11
103.0542 73005.5 70
105.0448 9140.4 8
107.0492 70540 68
114.0551 9855.7 9
120.0807 32998.7 32
//
