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MassBank Record: MSBNK-Eawag-EQ436004

Oscillamide Y; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ436004
RECORD_TITLE: Oscillamide Y; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-001i-9600000000-2f91231a1b716d0e8e6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0808 C5H10N+ 1 84.0808 0.34
  86.06 C4H8NO+ 1 86.06 -0.07
  86.0964 C5H12N+ 1 86.0964 -0.53
  107.0492 C7H7O+ 1 107.0491 0.3
  114.0548 C5H8NO2+ 1 114.055 -1.54
  120.0808 C8H10N+ 1 120.0808 0.15
  129.1021 C6H13N2O+ 1 129.1022 -1.01
  136.0756 C8H10NO+ 1 136.0757 -0.3
  150.0912 C9H12NO+ 1 150.0913 -1.11
  155.0817 C7H11N2O2+ 1 155.0815 1.15
  173.0922 C7H13N2O3+ 1 173.0921 0.73
  240.1706 C12H22N3O2+ 1 240.1707 -0.25
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  84.0808 243023 999
  86.06 58896.2 242
  86.0964 15634.8 64
  107.0492 44255.6 181
  114.0548 6868.7 28
  120.0808 112797.3 463
  129.1021 16471.1 67
  136.0756 12656.8 52
  150.0912 13187.1 54
  155.0817 16671.4 68
  173.0922 4446.7 18
  240.1706 9983.4 41
//

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