ACCESSION: MSBNK-NaToxAq-NA000631
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 70%; 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 145

CH$NAME: Jacobine
CH$NAME: (1R,3`S,4S,6R,7R,17R)-7-hydroxy-3`,6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-4,2`-oxirane]-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₅NO₆
CH$EXACT_MASS: 351.1682
CH$SMILES: C[C@@H]1O[C@@]11C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
CH$IUPAC: InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1
CH$LINK: CAS 471-14-7
CH$LINK: CHEBI 6080
CH$LINK: KEGG C10339
CH$LINK: PUBCHEM CID:442741
CH$LINK: INCHIKEY IAPHXJRHXBQDQJ-WKMWQDDRSA-N
CH$LINK: CHEMSPIDER 391085

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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 1.302 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 352.1753
MS$FOCUSED_ION: PRECURSOR_M/Z 352.1755
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$SPLASH: splash10-00di-5900000000-7717a904991b3f465a2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.3
  70.0651 C4H8N+ 1 70.0651 -0.51
  77.0386 C6H5+ 1 77.0386 0.78
  79.0543 C6H7+ 1 79.0542 0.44
  80.0495 C5H6N+ 1 80.0495 0.36
  82.0652 C5H8N+ 1 82.0651 0.76
  91.0543 C7H7+ 1 91.0542 0.76
  93.07 C7H9+ 1 93.0699 1.49
  94.0651 C6H8N+ 1 94.0651 0.1
  103.0543 C8H7+ 1 103.0542 0.33
  105.0449 C6H5N2+ 1 105.0447 1.91
  105.0701 C8H9+ 1 105.0699 1.86
  107.0731 C7H9N+ 1 107.073 1.51
  108.0808 C7H10N+ 1 108.0808 0.43
  109.065 C7H9O+ 1 109.0648 1.67
  113.0598 C6H9O2+ 1 113.0597 1.23
  118.0651 C8H8N+ 1 118.0651 0.15
  120.0809 C8H10N+ 1 120.0808 0.68
  122.0965 C8H12N+ 1 122.0964 0.27
  123.1042 C8H13N+ 1 123.1043 -0.29
  137.096 C9H13O+ 1 137.0961 -0.66
  138.0914 C8H12NO+ 1 138.0913 0.79
  140.1071 C8H14NO+ 1 140.107 0.52
  155.1068 C9H15O2+ 1 155.1067 1.03
  162.0913 C10H12NO+ 1 162.0913 -0.26
  165.0911 C10H13O2+ 1 165.091 0.31
  234.15 C14H20NO2+ 1 234.1489 4.71
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  67.0542 3829.5 152
  70.0651 11180.8 443
  77.0386 3669.4 145
  79.0543 6865.8 272
  80.0495 7773.4 308
  82.0652 2729.3 108
  91.0543 6769.4 268
  93.07 7835.9 311
  94.0651 11062 439
  103.0543 1769.9 70
  105.0449 1355.1 53
  105.0701 3351.6 133
  107.0731 3807.1 151
  108.0808 2636 104
  109.065 1479.4 58
  113.0598 5383.1 213
  118.0651 1254.8 49
  120.0809 25167.9 999
  122.0965 17238.8 684
  123.1042 7668.5 304
  137.096 1583.1 62
  138.0914 3460.5 137
  140.1071 5743.2 227
  155.1068 10918.2 433
  162.0913 1753.6 69
  165.0911 1645.2 65
  234.15 1781.5 70
//