ACCESSION: MSBNK-NaToxAq-NA000605
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$SPLASH: splash10-00di-3900000000-599aca6bf3ce925d7445
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.79
  79.0543 C6H7+ 1 79.0542 1.22
  80.0495 C5H6N+ 1 80.0495 0.26
  91.0542 C7H7+ 1 91.0542 0.25
  93.0573 C6H7N+ 1 93.0573 -0.22
  93.0698 C7H9+ 1 93.0699 -0.5
  94.0652 C6H8N+ 1 94.0651 0.45
  95.073 C6H9N+ 1 95.073 0.31
  96.081 C6H10N+ 1 96.0808 1.83
  105.0449 C6H5N2+ 1 105.0447 1.28
  106.0651 C7H8N+ 1 106.0651 -0.24
  108.0804 C7H10N+ 1 108.0808 -3.91
  113.0596 C6H9O2+ 1 113.0597 -0.65
  118.0651 C8H8N+ 1 118.0651 0.15
  119.073 C8H9N+ 1 119.073 0.23
  120.0808 C8H10N+ 1 120.0808 0.17
  121.0886 C8H11N+ 1 121.0886 0.12
  122.0964 C8H12N+ 1 122.0964 -0.31
  136.0758 C8H10NO+ 1 136.0757 0.69
  138.0913 C8H12NO+ 1 138.0913 -0.05
  139.0994 C8H13NO+ 1 139.0992 2.01
  156.1018 C8H14NO2+ 1 156.1019 -0.72
  190.1222 C12H16NO+ 1 190.1226 -2.31
  192.065 C10H10NO3+ 1 192.0655 -2.52
  296.1487 C15H22NO5+ 1 296.1492 -1.73
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  77.0385 3185.8 87
  79.0543 1397.9 38
  80.0495 3978.2 108
  91.0542 4998.2 136
  93.0573 5352.4 146
  93.0698 2661.6 72
  94.0652 8342.4 228
  95.073 5849.4 160
  96.081 1490.3 40
  105.0449 1611.3 44
  106.0651 3980.6 108
  108.0804 1669.7 45
  113.0596 3713.7 101
  118.0651 8621.7 235
  119.073 8124.5 222
  120.0808 36506.3 999
  121.0886 6486 177
  122.0964 5241.6 143
  136.0758 2812.3 76
  138.0913 3259.6 89
  139.0994 1173.1 32
  156.1018 1287.3 35
  190.1222 2204.9 60
  192.065 1551.1 42
  296.1487 3810.4 104
//