ACCESSION: MSBNK-NaToxAq-NA002671
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 55%; 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 2254

CH$NAME: Jacobine
CH$NAME: (1R,3`S,4S,6R,7R,17R)-7-hydroxy-3`,6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]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]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 1.045 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 352.1754
MS$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 2.14.1

PK$SPLASH: splash10-00di-2911000000-fe5cccf1009769dcaecd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 0
  79.0541 C6H7+ 1 79.0542 -2
  80.0495 C5H6N+ 1 80.0495 0.16
  91.0542 C7H7+ 1 91.0542 -0.52
  93.0699 C7H9+ 1 93.0699 0.35
  94.0652 C6H8N+ 1 94.0651 0.7
  105.0698 C8H9+ 1 105.0699 -0.94
  108.0808 C7H10N+ 1 108.0808 0.32
  113.0596 C6H9O2+ 1 113.0597 -1.24
  120.0808 C8H10N+ 1 120.0808 0.27
  122.0964 C8H12N+ 1 122.0964 -0.3
  123.1042 C8H13N+ 1 123.1043 -0.04
  137.0958 C9H13O+ 1 137.0961 -2.05
  138.0912 C8H12NO+ 1 138.0913 -0.91
  140.107 C8H14NO+ 1 140.107 0.39
  146.0971 C10H12N+ 1 146.0964 4.84
  155.1067 C9H15O2+ 1 155.1067 0.16
  162.0913 C10H12NO+ 1 162.0913 -0.22
  183.1018 C10H15O3+ 1 183.1016 1.32
  218.1548 C14H20NO+ 1 218.1539 3.88
  234.1485 C14H20NO2+ 1 234.1489 -1.59
  262.1439 C15H20NO3+ 1 262.1438 0.53
  264.16 C15H22NO3+ 1 264.1594 2.28
  280.1539 C15H22NO4+ 1 280.1543 -1.7
  308.1496 C16H22NO5+ 1 308.1492 1.08
  324.1816 C17H26NO5+ 1 324.1805 3.31
  352.1754 C18H26NO6+ 1 352.1755 -0.05
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  70.0651 4314.7 168
  79.0541 2810 109
  80.0495 6144.6 239
  91.0542 2835.2 110
  93.0699 5023.6 195
  94.0652 6503.5 253
  105.0698 2585.3 100
  108.0808 3438.4 134
  113.0596 4144.8 161
  120.0808 25617.9 999
  122.0964 21604.8 842
  123.1042 13903.4 542
  137.0958 1098.9 42
  138.0912 3736.1 145
  140.107 5025.8 195
  146.0971 1677.5 65
  155.1067 18664.9 727
  162.0913 4355 169
  183.1018 1758.1 68
  218.1548 1274.7 49
  234.1485 4405 171
  262.1439 2998.4 116
  264.16 1676.6 65
  280.1539 6589.3 256
  308.1496 2917.4 113
  324.1816 1306.1 50
  352.1754 7868.8 306
//