MassBank Record: NA000603



 Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000603
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 55%; 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 139

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal) AC$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 1.679 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$SPLASH: splash10-00di-2910000000-5e231d883b220294c8e3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0385 C6H5+ 1 77.0386 -1.28 79.0541 C6H7+ 1 79.0542 -1.97 80.0495 C5H6N+ 1 80.0495 0.17 91.0543 C7H7+ 1 91.0542 0.84 93.0573 C6H7N+ 1 93.0573 0.51 93.0699 C7H9+ 1 93.0699 0.16 94.0651 C6H8N+ 1 94.0651 -0.68 95.073 C6H9N+ 1 95.073 0.23 96.0809 C6H10N+ 1 96.0808 1.12 105.0448 C6H5N2+ 1 105.0447 0.26 106.0653 C7H8N+ 1 106.0651 1.77 108.0809 C7H10N+ 1 108.0808 1.25 113.0596 C6H9O2+ 1 113.0597 -1.06 118.0651 C8H8N+ 1 118.0651 0.02 119.0729 C8H9N+ 1 119.073 -0.03 120.0808 C8H10N+ 1 120.0808 0.11 121.0886 C8H11N+ 1 121.0886 0.37 122.0964 C8H12N+ 1 122.0964 -0.18 136.0758 C8H10NO+ 1 136.0757 0.47 138.0914 C8H12NO+ 1 138.0913 0.29 139.0991 C8H13NO+ 1 139.0992 -0.63 154.0861 C8H12NO2+ 1 154.0863 -1 156.102 C8H14NO2+ 1 156.1019 0.74 190.1227 C12H16NO+ 1 190.1226 0.42 192.065 C10H10NO3+ 1 192.0655 -2.91 268.1551 C14H22NO4+ 1 268.1543 2.8 296.1492 C15H22NO5+ 1 296.1492 -0.18 368.171 C18H26NO7+ 1 368.1704 1.65 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 77.0385 1938.2 38 79.0541 2200.4 43 80.0495 4125.7 82 91.0543 3650.9 72 93.0573 5589.4 111 93.0699 3824.1 76 94.0651 6061.4 120 95.073 10135.3 202 96.0809 1717.6 34 105.0448 1306.1 26 106.0653 5050.1 100 108.0809 2367.8 47 113.0596 3640.4 72 118.0651 9524.8 190 119.0729 12994.8 259 120.0808 50052.4 999 121.0886 11688.5 233 122.0964 9124.5 182 136.0758 4272.4 85 138.0914 7181.2 143 139.0991 5560 110 154.0861 2098.9 41 156.102 3684.9 73 190.1227 2942.2 58 192.065 1309 26 268.1551 1700.4 33 296.1492 23435.3 467 368.171 2850.9 56 //