MassBank Record: NA000741



 Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000741
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 85%; 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 169

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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal) AC$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 1.668 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$SPLASH: splash10-0002-0090000000-af021170e6d73a65af29 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.065 C7H8N+ 1 106.0651 -0.75 118.0652 C8H8N+ 1 118.0651 0.3 119.0731 C8H9N+ 1 119.073 0.88 120.0808 C8H10N+ 1 120.0808 0.31 121.0887 C8H11N+ 1 121.0886 0.44 122.0964 C8H12N+ 1 122.0964 -0.6 124.0756 C7H10NO+ 1 124.0757 -0.35 136.0758 C8H10NO+ 1 136.0757 1.07 138.0913 C8H12NO+ 1 138.0913 -0.51 139.0992 C8H13NO+ 1 139.0992 0.47 154.0863 C8H12NO2+ 1 154.0863 0.41 156.1021 C8H14NO2+ 1 156.1019 1.05 178.0867 C10H12NO2+ 1 178.0863 2.44 190.1227 C12H16NO+ 1 190.1226 0.27 200.1433 C14H18N+ 1 200.1434 -0.39 218.1537 C14H20NO+ 1 218.1539 -0.99 232.133 C14H18NO2+ 1 232.1332 -0.73 236.1291 C13H18NO3+ 1 236.1281 4.1 254.139 C13H20NO4+ 1 254.1387 1.42 260.1278 C15H18NO3+ 1 260.1281 -1.33 262.144 C15H20NO3+ 1 262.1438 1.02 268.1547 C14H22NO4+ 1 268.1543 1.2 278.1385 C15H20NO4+ 1 278.1387 -0.81 280.1543 C15H22NO4+ 1 280.1543 -0.01 296.1494 C15H22NO5+ 1 296.1492 0.38 306.1339 C16H20NO5+ 1 306.1336 0.96 308.1501 C16H22NO5+ 1 308.1492 2.87 324.1443 C16H22NO6+ 1 324.1442 0.52 340.1757 C17H26NO6+ 1 340.1755 0.63 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 106.065 1729 2 118.0652 7644 10 119.0731 4747.5 6 120.0808 22289.2 29 121.0887 5930.2 7 122.0964 2844.7 3 124.0756 2174.2 2 136.0758 2263.3 2 138.0913 2493.4 3 139.0992 10162.4 13 154.0863 1700.1 2 156.1021 2685.6 3 178.0867 1647.2 2 190.1227 9329 12 200.1433 2332.7 3 218.1537 5407 7 232.133 2715.5 3 236.1291 1749 2 254.139 2346.7 3 260.1278 6370.5 8 262.144 3648.9 4 268.1547 5856.1 7 278.1385 3562.9 4 280.1543 6873.2 9 296.1494 757094.4 999 306.1339 3639.9 4 308.1501 2364.9 3 324.1443 47330.8 62 340.1757 8314.7 10 //