ACCESSION: MSBNK-NaToxAq-NA000532
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 35%; 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 125

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 1.289 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$SPLASH: splash10-0a59-0396000000-4e2471fe6a204ddac926
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0806 C7H10N+ 1 108.0808 -1.63
  110.0965 C7H12N+ 1 110.0964 0.91
  115.0754 C6H11O2+ 1 115.0754 0.3
  118.0652 C8H8N+ 1 118.0651 0.65
  120.0808 C8H10N+ 1 120.0808 0.09
  122.0965 C8H12N+ 1 122.0964 0.23
  123.1042 C8H13N+ 1 123.1043 -0.09
  134.0965 C9H12N+ 1 134.0964 0.77
  136.0757 C8H10NO+ 1 136.0757 -0.21
  137.0963 C9H13O+ 1 137.0961 1.43
  138.0914 C8H12NO+ 1 138.0913 0.43
  140.107 C8H14NO+ 1 140.107 -0.04
  146.0965 C10H12N+ 1 146.0964 0.78
  148.0758 C9H10NO+ 1 148.0757 0.81
  148.1121 C10H14N+ 1 148.1121 0.02
  155.1067 C9H15O2+ 1 155.1067 0.11
  158.0961 C11H12N+ 1 158.0964 -2.16
  162.0914 C10H12NO+ 1 162.0913 0.1
  165.0912 C10H13O2+ 1 165.091 0.88
  172.1121 C12H14N+ 1 172.1121 0.13
  174.1277 C12H16N+ 1 174.1277 0.13
  183.1017 C10H15O3+ 1 183.1016 0.46
  185.1199 C13H15N+ 1 185.1199 0.06
  190.0863 C11H12NO2+ 1 190.0863 0.38
  193.1089 C11H15NO2+ 1 193.1097 -4.13
  200.1434 C14H18N+ 1 200.1434 0.25
  201.1122 C10H17O4+ 1 201.1121 0.12
  204.1383 C13H18NO+ 1 204.1383 0.22
  210.1126 C11H16NO3+ 1 210.1125 0.72
  211.0966 C11H15O4+ 1 211.0965 0.38
  216.1383 C14H18NO+ 1 216.1383 -0.09
  218.1539 C14H20NO+ 1 218.1539 -0.16
  219.1251 C13H17NO2+ 1 219.1254 -1.09
  234.1488 C14H20NO2+ 1 234.1489 -0.1
  236.1645 C14H22NO2+ 1 236.1645 -0.15
  244.1332 C15H18NO2+ 1 244.1332 -0.12
  250.1439 C14H20NO3+ 1 250.1438 0.63
  262.1438 C15H20NO3+ 1 262.1438 -0.01
  264.1594 C15H22NO3+ 1 264.1594 0.01
  280.1544 C15H22NO4+ 1 280.1543 0.3
  290.1386 C16H20NO4+ 1 290.1387 -0.15
  306.1702 C17H24NO4+ 1 306.17 0.85
  308.1493 C16H22NO5+ 1 308.1492 0.21
  324.1807 C17H26NO5+ 1 324.1805 0.39
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  108.0806 1011.6 2
  110.0965 1254.5 3
  115.0754 5469.3 13
  118.0652 2096.3 5
  120.0808 51380.4 127
  122.0965 20912.1 51
  123.1042 22726.2 56
  134.0965 1406.7 3
  136.0757 1611.6 4
  137.0963 2134.2 5
  138.0914 3341.2 8
  140.107 5530.3 13
  146.0965 4767.6 11
  148.0758 3549.6 8
  148.1121 2433.6 6
  155.1067 67168.8 166
  158.0961 1047.4 2
  162.0914 16597 41
  165.0912 2899.9 7
  172.1121 1911.3 4
  174.1277 4793.8 11
  183.1017 2723.9 6
  185.1199 1098.5 2
  190.0863 3504.6 8
  193.1089 1481.6 3
  200.1434 22869.2 56
  201.1122 3109.1 7
  204.1383 19703 48
  210.1126 2913.1 7
  211.0966 6124.7 15
  216.1383 15673.3 38
  218.1539 18175.2 45
  219.1251 2520.7 6
  234.1488 34197.4 84
  236.1645 2487 6
  244.1332 7793.7 19
  250.1439 2627.9 6
  262.1438 148390.7 368
  264.1594 27577.4 68
  280.1544 312190.2 774
  290.1386 5797.8 14
  306.1702 4881.2 12
  308.1493 402437.8 999
  324.1807 15066 37
//