ACCESSION: MSBNK-NaToxAq-NA000553
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 50%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00dj-2930000000-a6ee154ea0b4091d55cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.17
  80.0495 C5H6N+ 1 80.0495 0.72
  91.0543 C7H7+ 1 91.0542 0.84
  93.0571 C6H7N+ 1 93.0573 -1.69
  93.0699 C7H9+ 1 93.0699 0.74
  94.0653 C6H8N+ 1 94.0651 1.37
  95.0729 C6H9N+ 1 95.073 -0.6
  106.0654 C7H8N+ 1 106.0651 2.41
  113.0599 C6H9O2+ 1 113.0597 1.64
  118.0651 C8H8N+ 1 118.0651 0.13
  119.073 C8H9N+ 1 119.073 0.2
  120.0808 C8H10N+ 1 120.0808 0.09
  121.0886 C8H11N+ 1 121.0886 -0.02
  122.0963 C8H12N+ 1 122.0964 -1.2
  136.076 C8H10NO+ 1 136.0757 2.15
  138.091 C8H12NO+ 1 138.0913 -2.45
  139.0992 C8H13NO+ 1 139.0992 0.19
  154.086 C8H12NO2+ 1 154.0863 -1.84
  156.1022 C8H14NO2+ 1 156.1019 1.67
  190.1222 C12H16NO+ 1 190.1226 -2.23
  268.1554 C14H22NO4+ 1 268.1543 3.96
  296.1493 C15H22NO5+ 1 296.1492 0.17
  324.1452 C16H22NO6+ 1 324.1442 3.15
  368.1694 C18H26NO7+ 1 368.1704 -2.72
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  79.0542 1736.9 53
  80.0495 3459.6 106
  91.0543 2120.2 65
  93.0571 2262.1 69
  93.0699 2462.7 76
  94.0653 3068.1 94
  95.0729 7632.8 235
  106.0654 2138.5 66
  113.0599 2066.6 63
  118.0651 6340.2 195
  119.073 9392.2 290
  120.0808 32345 999
  121.0886 9493.3 293
  122.0963 6269.9 193
  136.076 1889.9 58
  138.091 4963.8 153
  139.0992 9139.7 282
  154.086 1662.8 51
  156.1022 1912.5 59
  190.1222 2007.7 62
  268.1554 1659.7 51
  296.1493 31076.7 959
  324.1452 1074 33
  368.1694 5457.5 168
//