ACCESSION: MSBNK-NaToxAq-NA000554
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 129

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 1.730 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 368.1703
MS$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$SPLASH: splash10-0002-0090000000-59e0c2849231b9cfc3a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0651 C8H8N+ 1 118.0651 0
  119.0729 C8H9N+ 1 119.073 -0.69
  120.0808 C8H10N+ 1 120.0808 0.47
  121.0887 C8H11N+ 1 121.0886 0.48
  122.0963 C8H12N+ 1 122.0964 -0.95
  136.0762 C8H10NO+ 1 136.0757 3.94
  139.0992 C8H13NO+ 1 139.0992 -0.03
  148.1116 C10H14N+ 1 148.1121 -3.48
  154.0859 C8H12NO2+ 1 154.0863 -2.34
  156.1021 C8H14NO2+ 1 156.1019 1.28
  190.1228 C12H16NO+ 1 190.1226 0.74
  192.1024 C11H14NO2+ 1 192.1019 2.6
  218.1541 C14H20NO+ 1 218.1539 0.68
  220.1335 C13H18NO2+ 1 220.1332 1.13
  254.1374 C13H20NO4+ 1 254.1387 -4.95
  260.128 C15H18NO3+ 1 260.1281 -0.37
  262.144 C15H20NO3+ 1 262.1438 0.69
  268.1541 C14H22NO4+ 1 268.1543 -1.05
  278.1381 C15H20NO4+ 1 278.1387 -2.25
  280.1547 C15H22NO4+ 1 280.1543 1.28
  296.1493 C15H22NO5+ 1 296.1492 0.17
  306.1337 C16H20NO5+ 1 306.1336 0.28
  324.1442 C16H22NO6+ 1 324.1442 0.14
  340.1751 C17H26NO6+ 1 340.1755 -1.01
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  118.0651 6030.5 9
  119.0729 2199.1 3
  120.0808 19485.4 31
  121.0887 4333.1 6
  122.0963 2146.5 3
  136.0762 2552.5 4
  139.0992 9423.3 15
  148.1116 1016.6 1
  154.0859 1119.4 1
  156.1021 2164.1 3
  190.1228 6094.1 9
  192.1024 1796.1 2
  218.1541 3760.4 6
  220.1335 1365.4 2
  254.1374 1623.8 2
  260.128 3716.1 5
  262.144 2626.9 4
  268.1541 3177.1 5
  278.1381 2997.8 4
  280.1547 6091.4 9
  296.1493 621793.9 999
  306.1337 3858.9 6
  324.1442 45555 73
  340.1751 6910.4 11
//