MassBank Record: NA000551



 Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000551
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 40%; 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 129

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) AC$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 1.730 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 368.1703 MS$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$SPLASH: splash10-00kb-1986000000-c461d44d1326ae884119 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.0494 C5H6N+ 1 80.0495 -1 91.0542 C7H7+ 1 91.0542 0.08 93.07 C7H9+ 1 93.0699 0.82 94.0651 C6H8N+ 1 94.0651 -0.41 95.0729 C6H9N+ 1 95.073 -0.36 118.0651 C8H8N+ 1 118.0651 -0.26 119.0729 C8H9N+ 1 119.073 -0.18 120.0807 C8H10N+ 1 120.0808 -0.42 121.0886 C8H11N+ 1 121.0886 -0.02 122.0964 C8H12N+ 1 122.0964 -0.2 136.0756 C8H10NO+ 1 136.0757 -0.66 138.0912 C8H12NO+ 1 138.0913 -0.68 139.0991 C8H13NO+ 1 139.0992 -0.69 268.1541 C14H22NO4+ 1 268.1543 -0.82 296.1492 C15H22NO5+ 1 296.1492 -0.25 324.1444 C16H22NO6+ 1 324.1442 0.8 368.1704 C18H26NO7+ 1 368.1704 -0.07 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 80.0494 1262.6 32 91.0542 1673.6 43 93.07 1383.1 35 94.0651 797.5 20 95.0729 3973.5 102 118.0651 4038.5 104 119.0729 5019.8 129 120.0807 13609.2 350 121.0886 5396.6 139 122.0964 2562.9 66 136.0756 1362.4 35 138.0912 2478.5 63 139.0991 8376.7 215 268.1541 913.1 23 296.1492 38746 999 324.1444 1520.8 39 368.1704 29324.3 756 //

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