ACCESSION: MSBNK-NaToxAq-NA000680
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 155

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 CID
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 1.303 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 352.1752
MS$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$SPLASH: splash10-0a59-0396000000-48fc6114fb6d2b70986f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0753 C6H11O2+ 1 115.0754 -0.5
  120.0808 C8H10N+ 1 120.0808 0.61
  122.0965 C8H12N+ 1 122.0964 0.57
  123.1043 C8H13N+ 1 123.1043 0.38
  138.0918 C8H12NO+ 1 138.0913 3.22
  140.1067 C8H14NO+ 1 140.107 -2.01
  146.0966 C10H12N+ 1 146.0964 0.98
  148.0757 C9H10NO+ 1 148.0757 -0.25
  155.1067 C9H15O2+ 1 155.1067 0.09
  162.0915 C10H12NO+ 1 162.0913 1.13
  173.1195 C12H15N+ 1 173.1199 -2.06
  174.1272 C12H16N+ 1 174.1277 -2.74
  190.0862 C11H12NO2+ 1 190.0863 -0.23
  200.1434 C14H18N+ 1 200.1434 0.31
  201.1113 C10H17O4+ 1 201.1121 -4.07
  204.1383 C13H18NO+ 1 204.1383 0.28
  211.0965 C11H15O4+ 1 211.0965 0.02
  216.1384 C14H18NO+ 1 216.1383 0.46
  218.1539 C14H20NO+ 1 218.1539 -0.38
  234.1488 C14H20NO2+ 1 234.1489 -0.11
  244.133 C15H18NO2+ 1 244.1332 -0.75
  250.145 C14H20NO3+ 1 250.1438 4.89
  262.1439 C15H20NO3+ 1 262.1438 0.45
  264.1593 C15H22NO3+ 1 264.1594 -0.46
  280.1544 C15H22NO4+ 1 280.1543 0.28
  290.1385 C16H20NO4+ 1 290.1387 -0.58
  306.1708 C17H24NO4+ 1 306.17 2.82
  308.1494 C16H22NO5+ 1 308.1492 0.58
  324.1804 C17H26NO5+ 1 324.1805 -0.31
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  115.0753 2790.8 13
  120.0808 27498.5 134
  122.0965 9834.1 48
  123.1043 13367.9 65
  138.0918 1467.6 7
  140.1067 2645.1 12
  146.0966 2892.1 14
  148.0757 1562.1 7
  155.1067 37116.2 181
  162.0915 10154 49
  173.1195 1681 8
  174.1272 1837 8
  190.0862 1649.1 8
  200.1434 12368.7 60
  201.1113 1229 6
  204.1383 9435.2 46
  211.0965 3329 16
  216.1384 9316.8 45
  218.1539 8954.4 43
  234.1488 17280.5 84
  244.133 4039.1 19
  250.145 1240.5 6
  262.1439 76328.2 372
  264.1593 13364.9 65
  280.1544 160449.8 783
  290.1385 2508.7 12
  306.1708 2275.9 11
  308.1494 204591.7 999
  324.1804 8525.8 41
//