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MassBank Record: MSBNK-Eawag-EQ436001

Oscillamide Y; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ436001
RECORD_TITLE: Oscillamide Y; LC-ESI-QFT; MS2; CE: 15%; 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 4360
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: Oscillamide Y
CH$NAME: (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C45H59N7O10
CH$EXACT_MASS: 857.4323
CH$SMILES: CC[C@@H](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](Cc4ccc(O)cc4)C(O)=O
CH$IUPAC: InChI=1S/C45H59N7O10/c1-5-27(2)38-42(58)47-35(23-18-29-14-19-32(53)20-15-29)43(59)52(4)28(3)39(55)48-36(25-30-11-7-6-8-12-30)40(56)46-24-10-9-13-34(41(57)51-38)49-45(62)50-37(44(60)61)26-31-16-21-33(54)22-17-31/h6-8,11-12,14-17,19-22,27-28,34-38,53-54H,5,9-10,13,18,23-26H2,1-4H3,(H,46,56)(H,47,58)(H,48,55)(H,51,57)(H,60,61)(H2,49,50,62)/t27-,28+,34-,35+,36+,37+,38+/m1/s1
CH$LINK: PUBCHEM CID:15342746
CH$LINK: INCHIKEY KCAKUFQSCADGHZ-JNFDXLRCSA-N
CH$LINK: CHEMSPIDER 24687556

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 7.897 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 858.4396
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$SPLASH: splash10-0a4i-0000001090-52e107db8b6ebe4f2b5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.081 C5H10N+ 1 84.0808 2.15
  550.2663 C29H36N5O6+ 5 550.266 0.45
  568.2764 C29H38N5O7+ 6 568.2766 -0.22
  651.386 C35H51N6O6+ 6 651.3865 -0.75
  663.3488 C35H47N6O7+ 4 663.3501 -1.91
  677.3647 C36H49N6O7+ 3 677.3657 -1.54
  830.4442 C44H60N7O9+ 1 830.4447 -0.55
  858.4391 C45H60N7O10+ 1 858.4396 -0.58
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  84.081 12409.2 14
  550.2663 18064.3 21
  568.2764 10185.2 11
  651.386 87558.5 101
  663.3488 8303.9 9
  677.3647 69430.5 80
  830.4442 33379.8 38
  858.4391 858190.5 999
//

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