ACCESSION: MSBNK-NaToxAq-NA000552
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0002-0090000000-01f54a713b78aad77cb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0653 C7H8N+ 1 106.0651 1.26
  118.0651 C8H8N+ 1 118.0651 0.19
  119.073 C8H9N+ 1 119.073 0.27
  120.0808 C8H10N+ 1 120.0808 0.03
  121.0886 C8H11N+ 1 121.0886 -0.27
  122.0964 C8H12N+ 1 122.0964 -0.02
  124.0756 C7H10NO+ 1 124.0757 -0.72
  136.0757 C8H10NO+ 1 136.0757 -0.1
  138.0914 C8H12NO+ 1 138.0913 0.43
  139.0992 C8H13NO+ 1 139.0992 0.3
  148.1122 C10H14N+ 1 148.1121 0.75
  154.0862 C8H12NO2+ 1 154.0863 -0.16
  156.1019 C8H14NO2+ 1 156.1019 -0.18
  190.1227 C12H16NO+ 1 190.1226 0.17
  192.1023 C11H14NO2+ 1 192.1019 1.8
  218.1539 C14H20NO+ 1 218.1539 -0.3
  220.1335 C13H18NO2+ 1 220.1332 1.2
  254.1388 C13H20NO4+ 1 254.1387 0.33
  260.128 C15H18NO3+ 1 260.1281 -0.61
  262.1437 C15H20NO3+ 1 262.1438 -0.36
  268.1544 C14H22NO4+ 1 268.1543 0.2
  278.1386 C15H20NO4+ 1 278.1387 -0.38
  280.1544 C15H22NO4+ 1 280.1543 0.4
  296.1493 C15H22NO5+ 1 296.1492 0.06
  306.1336 C16H20NO5+ 1 306.1336 -0.12
  324.1442 C16H22NO6+ 1 324.1442 0.04
  340.1755 C17H26NO6+ 1 340.1755 0.06
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  106.0653 1315.8 1
  118.0651 8164.4 9
  119.073 4676.7 5
  120.0808 19825.2 23
  121.0886 4125.3 4
  122.0964 3147.6 3
  124.0756 2114.5 2
  136.0757 3336.4 3
  138.0914 2732.9 3
  139.0992 10844.9 12
  148.1122 872.6 1
  154.0862 1589.5 1
  156.1019 3290.5 3
  190.1227 7792.1 9
  192.1023 1590 1
  218.1539 4510.8 5
  220.1335 1872 2
  254.1388 3671.5 4
  260.128 4390 5
  262.1437 3733.2 4
  268.1544 5665 6
  278.1386 2531.4 2
  280.1544 8820.6 10
  296.1493 845857.3 999
  306.1336 3787.7 4
  324.1442 59316.9 70
  340.1755 8111.6 9
//