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MassBank Record: MSBNK-NaToxAq-NA000697

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)

ACCESSION: MSBNK-NaToxAq-NA000697
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 159

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 1.664 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$SPLASH: splash10-00dl-5900000000-7f64204f8674503cc5a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 -0.03
  79.0541 C6H7+ 1 79.0542 -1.24
  80.0495 C5H6N+ 1 80.0495 -0.08
  91.0542 C7H7+ 1 91.0542 0.14
  93.0572 C6H7N+ 1 93.0573 -1.32
  94.0651 C6H8N+ 1 94.0651 -0.38
  95.0728 C6H9N+ 1 95.073 -1.76
  106.065 C7H8N+ 1 106.0651 -1.51
  108.0809 C7H10N+ 1 108.0808 0.87
  118.0651 C8H8N+ 1 118.0651 -0.19
  119.0729 C8H9N+ 1 119.073 -0.04
  120.0808 C8H10N+ 1 120.0808 -0.09
  121.0884 C8H11N+ 1 121.0886 -1.96
  122.0962 C8H12N+ 1 122.0964 -2.12
  136.076 C8H10NO+ 1 136.0757 1.99
  138.0908 C8H12NO+ 1 138.0913 -4.07
  156.1021 C8H14NO2+ 1 156.1019 1.37
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77.0386 2504.2 124
  79.0541 2001.9 99
  80.0495 2916.2 145
  91.0542 2870.8 143
  93.0572 4462.7 222
  94.0651 6952.5 346
  95.0728 1875.6 93
  106.065 2704.4 134
  108.0809 1222.8 60
  118.0651 3979.4 198
  119.0729 5042.4 251
  120.0808 20052 999
  121.0884 1808.5 90
  122.0962 1144.5 57
  136.076 1488.6 74
  138.0908 1177.3 58
  156.1021 1470.3 73
//

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