ACCESSION: MSBNK-NaToxAq-NA000764
RECORD_TITLE: Senecionine N-oxide; LC-ESI-ITFT; MS2; CE: 90%; 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 176
CH$NAME: Senecionine N-oxide
CH$NAME: (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H25NO6
CH$EXACT_MASS: 351.1682
CH$SMILES: C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23
CH$IUPAC: InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1
CH$LINK: CAS
13354-33-1
CH$LINK: CHEBI
52070
CH$LINK: KEGG
C15612
CH$LINK: PUBCHEM
CID:5380876
CH$LINK: INCHIKEY
PLGBHVNNYDZWGZ-GPUZEBNTSA-N
CH$LINK: CHEMSPIDER
21865984
AC$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 90 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.098 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 195.0876
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: splash10-00di-0972000000-26cb556d2de11460f317
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0649 C6H8N+ 1 94.0651 -2.8
106.0651 C7H8N+ 1 106.0651 0.13
108.0808 C7H10N+ 1 108.0808 0.38
117.0574 C8H7N+ 1 117.0573 0.52
118.0652 C8H8N+ 1 118.0651 0.21
119.073 C8H9N+ 1 119.073 0.15
120.0808 C8H10N+ 1 120.0808 0.27
121.0886 C8H11N+ 1 121.0886 0.31
122.0964 C8H12N+ 1 122.0964 -0.11
136.0757 C8H10NO+ 1 136.0757 0.32
137.0836 C8H11NO+ 1 137.0835 0.31
138.0914 C8H12NO+ 1 138.0913 0.29
139.0991 C8H13NO+ 1 139.0992 -0.61
152.107 C9H14NO+ 1 152.107 -0.05
153.091 C9H13O2+ 1 153.091 0.09
154.0862 C8H12NO2+ 1 154.0863 -0.23
165.0783 C9H11NO2+ 1 165.0784 -0.54
176.1071 C11H14NO+ 1 176.107 0.58
178.1228 C11H16NO+ 1 178.1226 0.66
192.1382 C12H18NO+ 1 192.1383 -0.5
202.1227 C13H16NO+ 1 202.1226 0.24
218.1177 C13H16NO2+ 1 218.1176 0.62
218.1539 C14H20NO+ 1 218.1539 -0.19
220.1333 C13H18NO2+ 1 220.1332 0.34
236.1283 C13H18NO3+ 1 236.1281 0.97
246.1489 C15H20NO2+ 1 246.1489 0.25
248.1645 C15H22NO2+ 1 248.1645 0.07
254.1387 C13H20NO4+ 1 254.1387 0.18
262.1437 C15H20NO3+ 1 262.1438 -0.46
290.1752 C17H24NO3+ 1 290.1751 0.62
324.1806 C17H26NO5+ 1 324.1805 0.23
334.165 C18H24NO5+ 1 334.1649 0.44
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
94.0649 1558.7 14
106.0651 15656.9 149
108.0808 4065.7 38
117.0574 11753.8 112
118.0652 87458.2 835
119.073 31333.7 299
120.0808 53891.4 514
121.0886 25344.9 242
122.0964 9117.6 87
136.0757 27982.6 267
137.0836 5128.7 48
138.0914 11810.4 112
139.0991 1627.9 15
152.107 8354.6 79
153.091 3954.8 37
154.0862 12655.7 120
165.0783 3516.2 33
176.1071 3873 36
178.1228 6771.3 64
192.1382 3237.2 30
202.1227 12633.7 120
218.1177 8562.6 81
218.1539 15259.8 145
220.1333 104602.5 999
236.1283 4054.1 38
246.1489 66316.1 633
248.1645 24808.3 236
254.1387 29807 284
262.1437 2752.2 26
290.1752 5340 50
324.1806 84177.8 803
334.165 14783.3 141
//
