ACCESSION: MSBNK-NaToxAq-NA003511
RECORD_TITLE: Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2280
CH$NAME: Senecivernine N-oxide
CH$NAME: CID 14313723
CH$NAME: 7-hydroxy-5,6,7-trimethyl-4-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H25NO6
CH$EXACT_MASS: 351.1682
CH$SMILES: CC1C(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C1=C)[O-])(C)O)C
CH$IUPAC: InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3
CH$LINK: PUBCHEM
CID:14313723
CH$LINK: INCHIKEY
GDDNFNQRHNCJAZ-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.725 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 2.14.1
PK$SPLASH: splash10-0006-9800000000-58a0bc121242860a7cd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.43
66.0465 C5H6+ 1 66.0464 1.37
67.0418 C4H5N+ 1 67.0417 1.74
67.0541 C5H7+ 1 67.0542 -1.26
77.0385 C6H5+ 1 77.0386 -0.48
79.0543 C6H7+ 1 79.0542 0.81
80.0495 C5H6N+ 1 80.0495 0.51
81.0573 C5H7N+ 1 81.0573 0.07
81.0699 C6H9+ 1 81.0699 0.41
82.0649 C5H8N+ 1 82.0651 -2.68
83.0492 C5H7O+ 1 83.0491 0.3
84.0446 C4H6NO+ 1 84.0444 2
91.0543 C7H7+ 1 91.0542 0.63
92.0495 C6H6N+ 1 92.0495 -0.03
93.0573 C6H7N+ 1 93.0573 0.53
94.0652 C6H8N+ 1 94.0651 0.51
95.073 C6H9N+ 1 95.073 0.58
96.0808 C6H10N+ 1 96.0808 -0.13
106.0652 C7H8N+ 1 106.0651 0.66
107.0732 C7H9N+ 1 107.073 2.37
107.0855 C8H11+ 1 107.0855 -0.51
108.0441 C6H6NO+ 1 108.0444 -2.57
108.0808 C7H10N+ 1 108.0808 0.38
109.0649 C7H9O+ 1 109.0648 1
110.0599 C6H8NO+ 1 110.06 -1.61
111.0441 C6H7O2+ 1 111.0441 0.46
111.0679 C6H9NO+ 1 111.0679 -0.01
117.0574 C8H7N+ 1 117.0573 0.74
118.0652 C8H8N+ 1 118.0651 0.61
119.073 C8H9N+ 1 119.073 0.55
120.0808 C8H10N+ 1 120.0808 0.56
122.0964 C8H12N+ 1 122.0964 -0.37
124.0751 C7H10NO+ 1 124.0757 -4.52
132.0803 C9H10N+ 1 132.0808 -3.94
136.0758 C8H10NO+ 1 136.0757 0.62
138.0913 C8H12NO+ 1 138.0913 -0.49
146.0962 C10H12N+ 1 146.0964 -1.22
154.0866 C8H12NO2+ 1 154.0863 2.36
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
65.0385 1341.8 12
66.0465 2006.2 18
67.0418 2625.4 24
67.0541 5964.4 55
77.0385 1681.6 15
79.0543 13487 126
80.0495 23272.9 218
81.0573 2524 23
81.0699 20698 194
82.0649 1425.4 13
83.0492 2384.6 22
84.0446 2494.9 23
91.0543 12119.9 113
92.0495 4831.8 45
93.0573 46760.9 438
94.0652 106544.6 999
95.073 10492.9 98
96.0808 2196.9 20
106.0652 20604.2 193
107.0732 1460.8 13
107.0855 3982.9 37
108.0441 2255.1 21
108.0808 18737.9 175
109.0649 1708.3 16
110.0599 3289.5 30
111.0441 2163.2 20
111.0679 1462.1 13
117.0574 5979.1 56
118.0652 52704 494
119.073 18269.8 171
120.0808 67255.5 630
122.0964 2568.4 24
124.0751 1108 10
132.0803 1575.4 14
136.0758 33238.2 311
138.0913 3535.7 33
146.0962 1688.3 15
154.0866 1623.5 15
//
