MassBank Record: NA000650



 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: NA000650
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 149

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal) AC$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 1.670 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 61.0394 MS$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$SPLASH: splash10-0002-0090000000-c2132834784cc3e1f58f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0651 C7H8N+ 1 106.0651 -0.19 108.0804 C7H10N+ 1 108.0808 -3.66 118.0651 C8H8N+ 1 118.0651 -0.11 119.0729 C8H9N+ 1 119.073 -0.61 120.0807 C8H10N+ 1 120.0808 -0.28 121.0887 C8H11N+ 1 121.0886 0.69 122.0963 C8H12N+ 1 122.0964 -0.8 124.0758 C7H10NO+ 1 124.0757 1.03 136.0754 C8H10NO+ 1 136.0757 -2.2 138.0913 C8H12NO+ 1 138.0913 -0.1 139.0993 C8H13NO+ 1 139.0992 0.87 154.0866 C8H12NO2+ 1 154.0863 2.15 156.1019 C8H14NO2+ 1 156.1019 0.24 190.1226 C12H16NO+ 1 190.1226 -0.01 192.1018 C11H14NO2+ 1 192.1019 -0.68 200.1432 C14H18N+ 1 200.1434 -0.74 218.1538 C14H20NO+ 1 218.1539 -0.69 220.1332 C13H18NO2+ 1 220.1332 0.18 236.1276 C13H18NO3+ 1 236.1281 -2.26 254.1388 C13H20NO4+ 1 254.1387 0.32 260.1278 C15H18NO3+ 1 260.1281 -1.22 262.1442 C15H20NO3+ 1 262.1438 1.71 268.154 C14H22NO4+ 1 268.1543 -1.22 274.1445 C16H20NO3+ 1 274.1438 2.49 278.1379 C15H20NO4+ 1 278.1387 -2.85 280.1542 C15H22NO4+ 1 280.1543 -0.63 296.1492 C15H22NO5+ 1 296.1492 -0.21 306.1334 C16H20NO5+ 1 306.1336 -0.8 308.1492 C16H22NO5+ 1 308.1492 -0.18 324.1441 C16H22NO6+ 1 324.1442 -0.25 340.175 C17H26NO6+ 1 340.1755 -1.5 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 106.0651 1577.1 1 108.0804 1206.4 1 118.0651 9955.6 11 119.0729 4438 4 120.0807 22970.3 25 121.0887 6229.8 7 122.0963 3597 4 124.0758 1655.8 1 136.0754 2674.1 3 138.0913 3235 3 139.0993 12473.9 14 154.0866 2437.2 2 156.1019 4167.8 4 190.1226 6899 7 192.1018 1675.7 1 200.1432 1899.8 2 218.1538 4955.3 5 220.1332 1292.9 1 236.1276 1966.3 2 254.1388 3151.8 3 260.1278 6066.6 6 262.1442 3653.9 4 268.154 6086.3 6 274.1445 2018.9 2 278.1379 5158.7 5 280.1542 9962.1 11 296.1492 888588.1 999 306.1334 6059.5 6 308.1492 1911 2 324.1441 62893.6 70 340.175 10714.1 12 //

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