MassBank MassBank Search Contents Download

MassBank Record: MSBNK-NaToxAq-NA000601

Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-NaToxAq-NA000601
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00r2-1952000000-c0fcf10129bd819774a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0546 C6H7+ 1 79.0542 4.6
  80.0494 C5H6N+ 1 80.0495 -1.26
  93.0699 C7H9+ 1 93.0699 0.07
  94.0652 C6H8N+ 1 94.0651 0.62
  95.0729 C6H9N+ 1 95.073 -0.81
  106.065 C7H8N+ 1 106.0651 -1.04
  113.06 C6H9O2+ 1 113.0597 2.52
  118.0652 C8H8N+ 1 118.0651 0.93
  119.073 C8H9N+ 1 119.073 0.1
  120.0808 C8H10N+ 1 120.0808 -0.21
  121.0886 C8H11N+ 1 121.0886 -0.26
  122.0964 C8H12N+ 1 122.0964 -0.37
  136.0759 C8H10NO+ 1 136.0757 1.81
  138.0915 C8H12NO+ 1 138.0913 1.17
  139.0993 C8H13NO+ 1 139.0992 1.02
  154.0857 C8H12NO2+ 1 154.0863 -3.67
  174.1276 C12H16N+ 1 174.1277 -0.64
  280.154 C15H22NO4+ 1 280.1543 -1.04
  296.1493 C15H22NO5+ 1 296.1492 0.13
  368.1704 C18H26NO7+ 1 368.1704 0.16
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  79.0546 1011.1 28
  80.0494 1507.7 41
  93.0699 2768.1 76
  94.0652 2223.6 61
  95.0729 5162.5 143
  106.065 1821.1 50
  113.06 1598.4 44
  118.0652 4941.3 136
  119.073 7035.2 195
  120.0808 22422.3 621
  121.0886 7363.1 204
  122.0964 4866.9 134
  136.0759 1682 46
  138.0915 3313.6 91
  139.0993 7511.5 208
  154.0857 1638 45
  174.1276 1035.6 28
  280.154 1232.2 34
  296.1493 36033.5 999
  368.1704 14539.8 403
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo