MassBank Record: NA000697



 Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000697
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: , Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 159

CH$NAME: Jacobine N-oxide CH$NAME: (1R,3`S,4S,6R,7R,17R)-7-hydroxy-3`,6,7-trimethyl-14-oxidospiro[2,9-dioxa-14-azoniatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-4,2`-oxirane]-3,8-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H25NO7 CH$EXACT_MASS: 367.1631 CH$SMILES: C[C@@H]1O[C@@]11C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3(=O)CC[C@@H](OC1=O)[C@@H]23 CH$IUPAC: InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1 CH$LINK: CHEBI 136451 CH$LINK: PUBCHEM CID:132282048 CH$LINK: INCHIKEY NKRQJWQYBNTAEV-SAJQNFQWSA-N
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.664 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 61.0395 MS$FOCUSED_ION: PRECURSOR_M/Z 368.1704 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 2.11.0
PK$SPLASH: splash10-00dl-5900000000-7f64204f8674503cc5a6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 -0.03 79.0541 C6H7+ 1 79.0542 -1.24 80.0495 C5H6N+ 1 80.0495 -0.08 91.0542 C7H7+ 1 91.0542 0.14 93.0572 C6H7N+ 1 93.0573 -1.32 94.0651 C6H8N+ 1 94.0651 -0.38 95.0728 C6H9N+ 1 95.073 -1.76 106.065 C7H8N+ 1 106.0651 -1.51 108.0809 C7H10N+ 1 108.0808 0.87 118.0651 C8H8N+ 1 118.0651 -0.19 119.0729 C8H9N+ 1 119.073 -0.04 120.0808 C8H10N+ 1 120.0808 -0.09 121.0884 C8H11N+ 1 121.0886 -1.96 122.0962 C8H12N+ 1 122.0964 -2.12 136.076 C8H10NO+ 1 136.0757 1.99 138.0908 C8H12NO+ 1 138.0913 -4.07 156.1021 C8H14NO2+ 1 156.1019 1.37 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 77.0386 2504.2 124 79.0541 2001.9 99 80.0495 2916.2 145 91.0542 2870.8 143 93.0572 4462.7 222 94.0651 6952.5 346 95.0728 1875.6 93 106.065 2704.4 134 108.0809 1222.8 60 118.0651 3979.4 198 119.0729 5042.4 251 120.0808 20052 999 121.0884 1808.5 90 122.0962 1144.5 57 136.076 1488.6 74 138.0908 1177.3 58 156.1021 1470.3 73 //

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