MassBank Record: NA000555



 Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000555
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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$SPLASH: splash10-00di-3900000000-767655ccf30dd9555e9f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0542 C6H7+ 1 79.0542 -0.65 80.0496 C5H6N+ 1 80.0495 1.1 91.0544 C7H7+ 1 91.0542 2.18 93.0573 C6H7N+ 1 93.0573 -0.13 93.0698 C7H9+ 1 93.0699 -0.98 94.0653 C6H8N+ 1 94.0651 2.1 95.0731 C6H9N+ 1 95.073 1.08 106.0651 C7H8N+ 1 106.0651 0.18 113.0599 C6H9O2+ 1 113.0597 1.84 118.0651 C8H8N+ 1 118.0651 -0.45 119.073 C8H9N+ 1 119.073 0.65 120.0809 C8H10N+ 1 120.0808 0.66 121.0886 C8H11N+ 1 121.0886 -0.4 122.0964 C8H12N+ 1 122.0964 -0.08 124.0757 C7H10NO+ 1 124.0757 0.2 136.0758 C8H10NO+ 1 136.0757 0.91 138.0916 C8H12NO+ 1 138.0913 1.53 139.099 C8H13NO+ 1 139.0992 -1.02 156.102 C8H14NO2+ 1 156.1019 0.79 190.1229 C12H16NO+ 1 190.1226 1.38 296.1497 C15H22NO5+ 1 296.1492 1.61 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 79.0542 1629.3 72 80.0496 2906.8 129 91.0544 3675.9 163 93.0573 4646 206 93.0698 2531.2 112 94.0653 4137 183 95.0731 4279.3 190 106.0651 2332.8 103 113.0599 2390.3 106 118.0651 4311.4 191 119.073 5735.5 254 120.0809 22470.3 999 121.0886 5236.8 232 122.0964 4522.7 201 124.0757 1018.3 45 136.0758 1434.8 63 138.0916 2061.4 91 139.099 1475.8 65 156.102 2031.6 90 190.1229 2284.2 101 296.1497 5155.8 229 //

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