ACCESSION: MSBNK-NaToxAq-NA000762
RECORD_TITLE: Senecionine N-oxide; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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-0972000000-5b8548a92dbf8d0e2446
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.0652 C7H8N+ 1 106.0651 0.56
108.0808 C7H10N+ 1 108.0808 -0.04
117.0573 C8H7N+ 1 117.0573 -0.2
118.0651 C8H8N+ 1 118.0651 -0.05
119.073 C8H9N+ 1 119.073 0.02
120.0808 C8H10N+ 1 120.0808 -0.04
121.0886 C8H11N+ 1 121.0886 0.12
122.0965 C8H12N+ 1 122.0964 0.26
136.0757 C8H10NO+ 1 136.0757 0.32
137.0834 C8H11NO+ 1 137.0835 -0.69
138.0913 C8H12NO+ 1 138.0913 -0.6
139.0993 C8H13NO+ 1 139.0992 1.25
152.107 C9H14NO+ 1 152.107 0.25
153.0911 C9H13O2+ 1 153.091 0.79
154.0862 C8H12NO2+ 1 154.0863 -0.13
165.079 C9H11NO2+ 1 165.0784 3.52
176.1074 C11H14NO+ 1 176.107 2.23
178.1227 C11H16NO+ 1 178.1226 0.31
192.1386 C12H18NO+ 1 192.1383 1.72
202.1226 C13H16NO+ 1 202.1226 0.01
218.1177 C13H16NO2+ 1 218.1176 0.83
218.1539 C14H20NO+ 1 218.1539 -0.26
220.1332 C13H18NO2+ 1 220.1332 0.07
236.1282 C13H18NO3+ 1 236.1281 0.39
246.1489 C15H20NO2+ 1 246.1489 0.06
248.1644 C15H22NO2+ 1 248.1645 -0.48
254.1387 C13H20NO4+ 1 254.1387 0.24
262.1438 C15H20NO3+ 1 262.1438 0.24
290.1749 C17H24NO3+ 1 290.1751 -0.43
324.1805 C17H26NO5+ 1 324.1805 -0.05
334.1654 C18H24NO5+ 1 334.1649 1.54
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
106.0652 7866.5 126
108.0808 2385.1 38
117.0573 6601.3 105
118.0651 48922.2 784
119.073 18628.6 298
120.0808 31671 508
121.0886 15946.9 255
122.0965 6004.7 96
136.0757 18129 290
137.0834 3561 57
138.0913 6975.2 111
139.0993 1013 16
152.107 3978.8 63
153.0911 3322.8 53
154.0862 7244.2 116
165.079 1879.7 30
176.1074 1788.6 28
178.1227 3745.9 60
192.1386 1441.9 23
202.1226 6058.5 97
218.1177 5752.6 92
218.1539 9290.2 149
220.1332 62264.2 999
236.1282 2501.7 40
246.1489 39490 633
248.1644 15698.9 251
254.1387 16659.7 267
262.1438 2019.3 32
290.1749 3461.1 55
324.1805 53356.1 856
334.1654 7326.7 117
//
