ACCESSION: MSBNK-NaToxAq-NA000596
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 45%; 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 138

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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 6.922 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 366.191
MS$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$SPLASH: splash10-014i-0901000000-1019a6e6b2a2c05a2206
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.54
  70.0651 C4H8N+ 1 70.0651 -0.23
  79.0542 C6H7+ 1 79.0542 -0.91
  81.07 C6H9+ 1 81.0699 1.23
  83.0492 C5H7O+ 1 83.0491 0.13
  94.0651 C6H8N+ 1 94.0651 -0.2
  96.0807 C6H10N+ 1 96.0808 -0.47
  97.0649 C6H9O+ 1 97.0648 0.65
  99.0444 C5H7O2+ 1 99.0441 3.49
  101.0598 C5H9O2+ 1 101.0597 0.86
  107.0492 C7H7O+ 1 107.0491 0.2
  107.0855 C8H11+ 1 107.0855 0.12
  109.0649 C7H9O+ 1 109.0648 1.14
  109.1012 C8H13+ 1 109.1012 0.64
  110.0602 C6H8NO+ 1 110.06 1.77
  116.0707 C5H10NO2+ 1 116.0706 0.81
  120.0811 C8H10N+ 1 120.0808 3.1
  122.0601 C7H8NO+ 1 122.06 0.33
  122.0964 C8H12N+ 1 122.0964 -0.24
  123.0634 C2H9N3O3+ 1 123.0638 -3.5
  123.068 C7H9NO+ 1 123.0679 1.01
  124.0757 C7H10NO+ 1 124.0757 0.31
  125.0596 C7H9O2+ 1 125.0597 -0.45
  125.0961 C8H13O+ 1 125.0961 -0.03
  135.0805 C9H11O+ 1 135.0804 0.25
  137.0594 C8H9O2+ 1 137.0597 -2.53
  137.0836 C8H11NO+ 1 137.0835 0.54
  137.096 C9H13O+ 1 137.0961 -0.37
  138.0909 C8H12NO+ 1 138.0913 -3.25
  140.0707 C7H10NO2+ 1 140.0706 0.39
  140.1071 C8H14NO+ 1 140.107 0.66
  150.0914 C9H12NO+ 1 150.0913 0.11
  151.0951 C4H13N3O3+ 1 151.0951 -0.35
  152.1072 C9H14NO+ 1 152.107 1.37
  153.091 C9H13O2+ 1 153.091 -0.21
  154.0944 C4H14N2O4+ 1 154.0948 -2.93
  163.0755 C10H11O2+ 1 163.0754 0.92
  168.1019 C9H14NO2+ 1 168.1019 0.19
  169.1051 C4H15N3O4+ 1 169.1057 -3.37
  181.0859 C10H13O3+ 1 181.0859 0.02
  186.1119 C9H16NO3+ 1 186.1125 -3.07
  199.0973 C10H15O4+ 1 199.0965 4.21
  268.1547 C14H22NO4+ 1 268.1543 1.43
  304.191 C18H26NO3+ 1 304.1907 1.04
  320.186 C18H26NO4+ 1 320.1856 1.26
  338.1951 C18H28NO5+ 1 338.1962 -3.22
  348.1814 C19H26NO5+ 1 348.1805 2.3
  366.1913 C19H28NO6+ 1 366.1911 0.45
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  55.0542 2271.2 6
  70.0651 13691.5 41
  79.0542 2457.3 7
  81.07 5606.7 16
  83.0492 9561.9 28
  94.0651 5177 15
  96.0807 2289.2 6
  97.0649 2256.6 6
  99.0444 1773.5 5
  101.0598 10300.8 31
  107.0492 35399.8 107
  107.0855 20819.7 62
  109.0649 3983.7 12
  109.1012 8557.6 25
  110.0602 1669.8 5
  116.0707 6973 21
  120.0811 2874.4 8
  122.0601 51138.2 154
  122.0964 22999.2 69
  123.0634 1991.8 6
  123.068 5320.4 16
  124.0757 16375.4 49
  125.0596 17102.4 51
  125.0961 23863.2 72
  135.0805 23762.4 71
  137.0594 2385.4 7
  137.0836 2073.7 6
  137.096 4824.1 14
  138.0909 1753.5 5
  140.0707 4169.8 12
  140.1071 5047.4 15
  150.0914 130010.2 393
  151.0951 7514.6 22
  152.1072 1957.9 5
  153.091 77653.7 234
  154.0944 3839.2 11
  163.0755 2452.2 7
  168.1019 330155.2 999
  169.1051 21678.4 65
  181.0859 8206.6 24
  186.1119 2838.6 8
  199.0973 1506.9 4
  268.1547 2277.6 6
  304.191 2046.2 6
  320.186 2376 7
  338.1951 1921.1 5
  348.1814 3555.8 10
  366.1913 149390.3 452
//