ACCESSION: MSBNK-NaToxAq-NA000693
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 60%; 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 158

CH$NAME: Senkirkine
CH$NAME: (1R,4Z,6R,7R,11Z)-4-Ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₇NO₆
CH$EXACT_MASS: 365.1838
CH$SMILES: C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C
CH$IUPAC: InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1
CH$LINK: CHEMSPIDER 10254880
CH$LINK: INCHIKEY HPDHKHMHQGCNPE-QLJRNOHWSA-N
CH$LINK: PUBCHEM CID:5281752
CH$LINK: COMPTOX DTXSID4021266

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 6.949 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 366.1909
MS$FOCUSED_ION: PRECURSOR_M/Z 366.1911
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$SPLASH: splash10-0gb9-0901000000-6ebe9e4fb42e7878cb0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0545 C7H7+ 1 91.0542 3.41
  94.0652 C6H8N+ 1 94.0651 0.35
  97.0652 C6H9O+ 1 97.0648 4.12
  106.0652 C7H8N+ 1 106.0651 0.36
  107.0492 C7H7O+ 1 107.0491 0.65
  107.073 C7H9N+ 1 107.073 0.24
  107.0856 C8H11+ 1 107.0855 0.28
  108.0808 C7H10N+ 1 108.0808 -0.19
  109.0648 C7H9O+ 1 109.0648 0.22
  109.1009 C8H13+ 1 109.1012 -2.3
  110.06 C6H8NO+ 1 110.06 -0.78
  116.0708 C5H10NO2+ 1 116.0706 1.58
  117.0574 C8H7N+ 1 117.0573 0.7
  120.0808 C8H10N+ 1 120.0808 0.55
  122.0601 C7H8NO+ 1 122.06 0.64
  122.0965 C8H12N+ 1 122.0964 0.38
  123.0679 C7H9NO+ 1 123.0679 0.2
  124.0757 C7H10NO+ 1 124.0757 0.3
  125.0598 C7H9O2+ 1 125.0597 0.39
  125.0961 C8H13O+ 1 125.0961 0.38
  132.0809 C9H10N+ 1 132.0808 1.04
  134.06 C8H8NO+ 1 134.06 -0.31
  135.068 C8H9NO+ 1 135.0679 0.8
  135.0805 C9H11O+ 1 135.0804 0.21
  137.0599 C8H9O2+ 1 137.0597 1.66
  137.0836 C8H11NO+ 1 137.0835 0.28
  137.0964 C9H13O+ 1 137.0961 2.48
  138.0913 C8H12NO+ 1 138.0913 -0.65
  140.0707 C7H10NO2+ 1 140.0706 0.45
  140.107 C8H14NO+ 1 140.107 0.06
  148.076 C9H10NO+ 1 148.0757 2.43
  150.0914 C9H12NO+ 1 150.0913 0.13
  151.0946 C4H13N3O3+ 1 151.0951 -3.35
  153.091 C9H13O2+ 1 153.091 -0.26
  163.0753 C10H11O2+ 1 163.0754 -0.53
  168.1019 C9H14NO2+ 1 168.1019 0.23
  169.1051 C4H15N3O4+ 1 169.1057 -3.58
  181.086 C10H13O3+ 1 181.0859 0.47
  186.1124 C9H16NO3+ 1 186.1125 -0.26
  199.0967 C10H15O4+ 1 199.0965 1.09
  220.1333 C13H18NO2+ 1 220.1332 0.28
  232.1332 C14H18NO2+ 1 232.1332 0.14
  248.1284 C14H18NO3+ 1 248.1281 1.05
  250.1439 C14H20NO3+ 1 250.1438 0.5
  268.1544 C14H22NO4+ 1 268.1543 0.07
  302.1745 C18H24NO3+ 1 302.1751 -1.87
  304.1909 C18H26NO3+ 1 304.1907 0.48
  318.1702 C18H24NO4+ 1 318.17 0.55
  320.1493 C17H22NO5+ 1 320.1492 0.21
  320.1855 C18H26NO4+ 1 320.1856 -0.39
  322.2013 C18H28NO4+ 1 322.2013 0.11
  330.1694 C19H24NO4+ 1 330.17 -1.65
  338.1964 C18H28NO5+ 1 338.1962 0.59
  348.1806 C19H26NO5+ 1 348.1805 0.25
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  91.0545 1561.6 1
  94.0652 6865 6
  97.0652 2120 2
  106.0652 6418.8 6
  107.0492 2558.5 2
  107.073 9549 9
  107.0856 11011.1 10
  108.0808 12840.4 12
  109.0648 6705.1 6
  109.1009 3458.5 3
  110.06 3048.1 2
  116.0708 3366.8 3
  117.0574 11934.2 11
  120.0808 11010.6 10
  122.0601 214367.8 203
  122.0965 113805.7 107
  123.0679 16840.8 15
  124.0757 60417.9 57
  125.0598 51827.4 49
  125.0961 15222.7 14
  132.0809 10615.5 10
  134.06 4435.6 4
  135.068 3548.6 3
  135.0805 27788.5 26
  137.0599 8296.6 7
  137.0836 41543.4 39
  137.0964 5156.9 4
  138.0913 16191.4 15
  140.0707 3608.4 3
  140.107 7467.3 7
  148.076 5281.3 5
  150.0914 907055.8 860
  151.0946 34422.7 32
  153.091 70768 67
  163.0753 4003.6 3
  168.1019 1053573.9 999
  169.1051 34317.9 32
  181.086 8906.5 8
  186.1124 15105.1 14
  199.0967 6640.9 6
  220.1333 25094.7 23
  232.1332 2066.1 1
  248.1284 12543.5 11
  250.1439 19691.1 18
  268.1544 34620.9 32
  302.1745 1978.8 1
  304.1909 56055.9 53
  318.1702 26526.9 25
  320.1493 12004.6 11
  320.1855 36576.9 34
  322.2013 14019.3 13
  330.1694 13614.4 12
  338.1964 86024.4 81
  348.1806 118332.2 112
//