MassBank Record: NA000604



 Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000604
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 50%; 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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) AC$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$SPLASH: splash10-0002-0090000000-3d1608c65df6f91aa8fd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0653 C7H8N+ 1 106.0651 1.99 108.081 C7H10N+ 1 108.0808 2.52 118.0651 C8H8N+ 1 118.0651 0.15 119.073 C8H9N+ 1 119.073 0.74 120.0808 C8H10N+ 1 120.0808 -0.21 121.0887 C8H11N+ 1 121.0886 0.5 122.0963 C8H12N+ 1 122.0964 -1.12 124.0755 C7H10NO+ 1 124.0757 -1.66 136.0755 C8H10NO+ 1 136.0757 -1.55 138.0911 C8H12NO+ 1 138.0913 -1.92 139.0992 C8H13NO+ 1 139.0992 0.14 148.1122 C10H14N+ 1 148.1121 1.01 154.0865 C8H12NO2+ 1 154.0863 1.28 156.1021 C8H14NO2+ 1 156.1019 1.23 178.086 C10H12NO2+ 1 178.0863 -1.56 190.1226 C12H16NO+ 1 190.1226 -0.14 192.102 C11H14NO2+ 1 192.1019 0.38 200.1431 C14H18N+ 1 200.1434 -1.16 218.154 C14H20NO+ 1 218.1539 0.34 232.134 C14H18NO2+ 1 232.1332 3.52 236.1274 C13H18NO3+ 1 236.1281 -2.95 254.1385 C13H20NO4+ 1 254.1387 -0.87 260.1279 C15H18NO3+ 1 260.1281 -0.74 262.1434 C15H20NO3+ 1 262.1438 -1.42 268.1542 C14H22NO4+ 1 268.1543 -0.62 274.1441 C16H20NO3+ 1 274.1438 1.31 278.1395 C15H20NO4+ 1 278.1387 2.88 280.1544 C15H22NO4+ 1 280.1543 0.27 296.1493 C15H22NO5+ 1 296.1492 0.02 306.1338 C16H20NO5+ 1 306.1336 0.81 308.1484 C16H22NO5+ 1 308.1492 -2.64 324.1441 C16H22NO6+ 1 324.1442 -0.08 340.1751 C17H26NO6+ 1 340.1755 -1.01 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 106.0653 1562.4 1 108.081 1953.7 2 118.0651 9680 11 119.073 4899.3 5 120.0808 23914.7 27 121.0887 5640.1 6 122.0963 2209.4 2 124.0755 1547.7 1 136.0755 2144.2 2 138.0911 2930.3 3 139.0992 14255.3 16 148.1122 1807 2 154.0865 2377 2 156.1021 1946.8 2 178.086 1814.4 2 190.1226 7787.9 8 192.102 1560 1 200.1431 2044.1 2 218.154 6871.8 7 232.134 1430.5 1 236.1274 1372.4 1 254.1385 3456.8 3 260.1279 5169.6 5 262.1434 4285.8 4 268.1542 5875.7 6 274.1441 2903.5 3 278.1395 2932.7 3 280.1544 9806.8 11 296.1493 876100.1 999 306.1338 5218.4 5 308.1484 1685.4 1 324.1441 64624.6 73 340.1751 10300.7 11 //

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