ACCESSION: MSBNK-NaToxAq-NA000632
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 55%; 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 CID
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 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$SPLASH: splash10-0a59-0396000000-eb7e770ef58b3b9b7e46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0542 C8H7+ 1 103.0542 -0.71
  109.0651 C7H9O+ 1 109.0648 2.65
  115.0753 C6H11O2+ 1 115.0754 -0.25
  118.0649 C8H8N+ 1 118.0651 -1.73
  120.0808 C8H10N+ 1 120.0808 0.49
  122.0965 C8H12N+ 1 122.0964 0.58
  123.1043 C8H13N+ 1 123.1043 0.58
  137.0964 C9H13O+ 1 137.0961 2.46
  138.0914 C8H12NO+ 1 138.0913 0.12
  140.1069 C8H14NO+ 1 140.107 -0.68
  144.0812 C10H10N+ 1 144.0808 2.8
  146.0964 C10H12N+ 1 146.0964 -0.18
  147.0805 C10H11O+ 1 147.0804 0.47
  148.0758 C9H10NO+ 1 148.0757 1
  149.0967 C10H13O+ 1 149.0961 4.24
  155.1067 C9H15O2+ 1 155.1067 0.44
  162.0914 C10H12NO+ 1 162.0913 0.49
  165.0908 C10H13O2+ 1 165.091 -1.07
  172.1112 C12H14N+ 1 172.1121 -4.83
  173.12 C12H15N+ 1 173.1199 0.75
  174.1279 C12H16N+ 1 174.1277 1.02
  183.101 C10H15O3+ 1 183.1016 -3.12
  185.12 C13H15N+ 1 185.1199 0.66
  190.0865 C11H12NO2+ 1 190.0863 1.48
  198.1279 C14H16N+ 1 198.1277 0.87
  200.1435 C14H18N+ 1 200.1434 0.55
  204.1384 C13H18NO+ 1 204.1383 0.65
  210.1135 C11H16NO3+ 1 210.1125 4.77
  211.0965 C11H15O4+ 1 211.0965 0.07
  216.1384 C14H18NO+ 1 216.1383 0.58
  218.1538 C14H20NO+ 1 218.1539 -0.55
  219.1255 C13H17NO2+ 1 219.1254 0.61
  234.1489 C14H20NO2+ 1 234.1489 0.02
  236.1656 C14H22NO2+ 1 236.1645 4.68
  244.1332 C15H18NO2+ 1 244.1332 -0.1
  250.1436 C14H20NO3+ 1 250.1438 -0.7
  262.1439 C15H20NO3+ 1 262.1438 0.31
  264.1594 C15H22NO3+ 1 264.1594 0.09
  280.1544 C15H22NO4+ 1 280.1543 0.13
  290.1394 C16H20NO4+ 1 290.1387 2.42
  306.1704 C17H24NO4+ 1 306.17 1.47
  308.1494 C16H22NO5+ 1 308.1492 0.42
  324.1806 C17H26NO5+ 1 324.1805 0.28
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  103.0542 1770.8 5
  109.0651 1797.2 5
  115.0753 5886.5 16
  118.0649 2502.2 7
  120.0808 42570.7 120
  122.0965 16189.2 45
  123.1043 20351 57
  137.0964 1573.8 4
  138.0914 3647.9 10
  140.1069 3729.3 10
  144.0812 1958.2 5
  146.0964 3823.5 10
  147.0805 2179.9 6
  148.0758 3210.3 9
  149.0967 2186.7 6
  155.1067 57780.3 163
  162.0914 17036.4 48
  165.0908 2991.9 8
  172.1112 1349.9 3
  173.12 1605.3 4
  174.1279 3474.1 9
  183.101 3114 8
  185.12 1864.4 5
  190.0865 3556.5 10
  198.1279 1817 5
  200.1435 21722.1 61
  204.1384 15822.5 44
  210.1135 1842 5
  211.0965 4497.7 12
  216.1384 13884.3 39
  218.1538 18804.6 53
  219.1255 2773.1 7
  234.1489 28415.4 80
  236.1656 2189.3 6
  244.1332 6629.2 18
  250.1436 2747.5 7
  262.1439 133693.4 379
  264.1594 21524.7 61
  280.1544 266972 757
  290.1394 5737.4 16
  306.1704 5526.8 15
  308.1494 352207.5 999
  324.1806 14461.7 41
//