MassBank Record: NA000739



 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: NA000739
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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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 1.668 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$SPLASH: splash10-0002-0090000000-71e73712973eef50c51d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0653 C7H8N+ 1 106.0651 1.55 118.0651 C8H8N+ 1 118.0651 0.04 119.073 C8H9N+ 1 119.073 0.24 120.0808 C8H10N+ 1 120.0808 0.43 121.0887 C8H11N+ 1 121.0886 0.69 122.0962 C8H12N+ 1 122.0964 -1.78 124.0758 C7H10NO+ 1 124.0757 1.06 136.0761 C8H10NO+ 1 136.0757 2.75 138.0916 C8H12NO+ 1 138.0913 1.58 139.0992 C8H13NO+ 1 139.0992 0.36 154.0863 C8H12NO2+ 1 154.0863 0.21 156.1019 C8H14NO2+ 1 156.1019 -0.12 178.0864 C10H12NO2+ 1 178.0863 0.9 190.1228 C12H16NO+ 1 190.1226 0.99 200.1435 C14H18N+ 1 200.1434 0.52 218.1539 C14H20NO+ 1 218.1539 -0.08 232.1332 C14H18NO2+ 1 232.1332 0 236.1291 C13H18NO3+ 1 236.1281 4.04 254.1388 C13H20NO4+ 1 254.1387 0.4 260.1284 C15H18NO3+ 1 260.1281 1.01 262.1439 C15H20NO3+ 1 262.1438 0.56 268.154 C14H22NO4+ 1 268.1543 -1.08 278.1391 C15H20NO4+ 1 278.1387 1.5 280.1542 C15H22NO4+ 1 280.1543 -0.33 296.1493 C15H22NO5+ 1 296.1492 0.28 306.1334 C16H20NO5+ 1 306.1336 -0.64 308.1484 C16H22NO5+ 1 308.1492 -2.67 324.1443 C16H22NO6+ 1 324.1442 0.43 340.1756 C17H26NO6+ 1 340.1755 0.27 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 106.0653 1389.1 1 118.0651 9933.6 10 119.073 4723.5 5 120.0808 27316.5 30 121.0887 7820.9 8 122.0962 3677 4 124.0758 1645.6 1 136.0761 2706.2 2 138.0916 3035.8 3 139.0992 13884.6 15 154.0863 1844 2 156.1019 3290.6 3 178.0864 2190.3 2 190.1228 9604.8 10 200.1435 2124.4 2 218.1539 5443 6 232.1332 2108.6 2 236.1291 1218.4 1 254.1388 2774.8 3 260.1284 6180.6 6 262.1439 4552.5 5 268.154 6622 7 278.1391 4335.1 4 280.1542 10828 11 296.1493 904367.4 999 306.1334 6066.5 6 308.1484 4155.2 4 324.1443 60554.1 66 340.1756 9441.8 10 //

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