ACCESSION: MSBNK-NaToxAq-NA002684
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2257

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[9.5.1.014,17]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]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CC[N+]4([C@@H]3C(=CC4)COC(=O)[C@]1(C)O)[O-]
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
CH$LINK: CHEMSPIDER 76962848

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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.290 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$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 2.14.1

PK$SPLASH: splash10-01ba-2954000000-a38f0654dc1c5c9787db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.13
  79.0543 C6H7+ 1 79.0542 0.61
  80.0495 C5H6N+ 1 80.0495 0.16
  81.0698 C6H9+ 1 81.0699 -0.54
  91.0542 C7H7+ 1 91.0542 -0.44
  93.0574 C6H7N+ 1 93.0573 1.53
  93.0699 C7H9+ 1 93.0699 0.68
  94.0651 C6H8N+ 1 94.0651 -0.28
  95.073 C6H9N+ 1 95.073 0.84
  96.0808 C6H10N+ 1 96.0808 0.34
  97.0649 C6H9O+ 1 97.0648 0.7
  106.0652 C7H8N+ 1 106.0651 0.47
  108.0809 C7H10N+ 1 108.0808 1.1
  110.06 C6H8NO+ 1 110.06 -0.23
  110.0967 C7H12N+ 1 110.0964 2.19
  113.0598 C6H9O2+ 1 113.0597 0.52
  118.0652 C8H8N+ 1 118.0651 0.26
  119.073 C8H9N+ 1 119.073 0.52
  120.0808 C8H10N+ 1 120.0808 0.52
  121.0887 C8H11N+ 1 121.0886 0.71
  122.0965 C8H12N+ 1 122.0964 0.33
  124.0759 C7H10NO+ 1 124.0757 1.57
  136.0758 C8H10NO+ 1 136.0757 0.53
  137.0837 C8H11NO+ 1 137.0835 1.53
  138.0914 C8H12NO+ 1 138.0913 0.19
  139.0993 C8H13NO+ 1 139.0992 0.84
  140.107 C8H14NO+ 1 140.107 0.18
  152.1066 C9H14NO+ 1 152.107 -2.76
  154.0864 C8H12NO2+ 1 154.0863 0.68
  156.1021 C8H14NO2+ 1 156.1019 1.34
  174.1281 C12H16N+ 1 174.1277 2.06
  178.0866 C10H12NO2+ 1 178.0863 1.88
  190.1228 C12H16NO+ 1 190.1226 0.92
  192.0653 C10H10NO3+ 1 192.0655 -1.22
  192.1026 C11H14NO2+ 1 192.1019 3.82
  218.1539 C14H20NO+ 1 218.1539 -0.11
  220.1328 C13H18NO2+ 1 220.1332 -1.74
  236.1284 C13H18NO3+ 1 236.1281 1.18
  262.145 C15H20NO3+ 1 262.1438 4.73
  268.1547 C14H22NO4+ 1 268.1543 1.41
  278.1391 C15H20NO4+ 1 278.1387 1.34
  280.1536 C15H22NO4+ 1 280.1543 -2.68
  296.1495 C15H22NO5+ 1 296.1492 0.93
  324.1447 C16H22NO6+ 1 324.1442 1.55
  340.1759 C17H26NO6+ 1 340.1755 1.17
  368.1706 C18H26NO7+ 1 368.1704 0.72
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  77.0386 1618.4 12
  79.0543 2906.9 22
  80.0495 4756.5 37
  81.0698 1250.6 9
  91.0542 6272.4 49
  93.0574 5320.2 41
  93.0699 5378.6 42
  94.0651 8038.1 63
  95.073 18647.4 146
  96.0808 2147.4 16
  97.0649 1441.3 11
  106.0652 5470.9 43
  108.0809 3121.1 24
  110.06 2337.4 18
  110.0967 2209.9 17
  113.0598 5406.1 42
  118.0652 16809.8 132
  119.073 22666.2 178
  120.0808 68177.8 536
  121.0887 23355.4 183
  122.0965 15887.2 124
  124.0759 2933.3 23
  136.0758 8355.4 65
  137.0837 1786.6 14
  138.0914 12099.2 95
  139.0993 26106.7 205
  140.107 1261.7 9
  152.1066 1209.8 9
  154.0864 5289.9 41
  156.1021 6701.1 52
  174.1281 1979.9 15
  178.0866 1446.2 11
  190.1228 4900.3 38
  192.0653 2198 17
  192.1026 1961.6 15
  218.1539 1516.3 11
  220.1328 1814.3 14
  236.1284 2587.8 20
  262.145 1606.4 12
  268.1547 2022.2 15
  278.1391 3184.5 25
  280.1536 1819.5 14
  296.1495 127055.4 999
  324.1447 7305.6 57
  340.1759 3333 26
  368.1706 116325.2 914
//