ACCESSION: MSBNK-NaToxAq-NA003510
RECORD_TITLE: Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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, 95/5/0 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$SPLASH: splash10-00r6-8900000000-562975796229232ae4fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0388 C5H5+ 1 65.0386 3.26
66.0463 C5H6+ 1 66.0464 -1.87
67.0417 C4H5N+ 1 67.0417 0.26
67.0542 C5H7+ 1 67.0542 -0.24
68.0494 C4H6N+ 1 68.0495 -1.65
79.0543 C6H7+ 1 79.0542 0.81
80.0495 C5H6N+ 1 80.0495 0.6
81.0573 C5H7N+ 1 81.0573 0.07
81.0699 C6H9+ 1 81.0699 0.41
82.0651 C5H8N+ 1 82.0651 0.29
83.0493 C5H7O+ 1 83.0491 1.77
84.0444 C4H6NO+ 1 84.0444 0.46
91.0543 C7H7+ 1 91.0542 1.05
92.0495 C6H6N+ 1 92.0495 -0.03
93.0574 C6H7N+ 1 93.0573 0.61
94.0652 C6H8N+ 1 94.0651 0.35
95.0729 C6H9N+ 1 95.073 -0.06
96.0808 C6H10N+ 1 96.0808 -0.05
98.0598 C5H8NO+ 1 98.06 -2.2
106.0652 C7H8N+ 1 106.0651 0.44
107.0728 C7H9N+ 1 107.073 -0.98
107.0856 C8H11+ 1 107.0855 0.49
108.0808 C7H10N+ 1 108.0808 0.31
109.0643 C7H9O+ 1 109.0648 -4.39
109.0889 C7H11N+ 1 109.0886 2.97
109.1013 C8H13+ 1 109.1012 0.71
110.0603 C6H8NO+ 1 110.06 1.93
111.044 C6H7O2+ 1 111.0441 -0.3
111.068 C6H9NO+ 1 111.0679 0.89
112.0757 C6H10NO+ 1 112.0757 -0.34
117.0573 C8H7N+ 1 117.0573 -0.37
118.0652 C8H8N+ 1 118.0651 0.48
119.073 C8H9N+ 1 119.073 0.49
120.0808 C8H10N+ 1 120.0808 0.37
122.0965 C8H12N+ 1 122.0964 0.38
124.0754 C7H10NO+ 1 124.0757 -2.06
136.0757 C8H10NO+ 1 136.0757 0.29
138.0914 C8H12NO+ 1 138.0913 0.5
148.1127 C10H14N+ 1 148.1121 3.93
174.0912 C11H12NO+ 1 174.0913 -0.7
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
65.0388 1248.2 10
66.0463 2059.6 17
67.0417 2134.3 18
67.0542 6339.4 55
68.0494 2364 20
79.0543 15698.9 136
80.0495 23688.6 205
81.0573 2600.7 22
81.0699 22730.5 197
82.0651 2882.1 25
83.0493 3626.1 31
84.0444 2077.5 18
91.0543 9780 84
92.0495 3112.9 27
93.0574 52684.8 457
94.0652 115059.6 999
95.0729 15509.3 134
96.0808 3262.7 28
98.0598 1873.5 16
106.0652 23625.3 205
107.0728 2016.1 17
107.0856 3599.7 31
108.0808 19381.7 168
109.0643 1460.1 12
109.0889 1482.1 12
109.1013 1122.2 9
110.0603 3138.9 27
111.044 4314.4 37
111.068 1053.3 9
112.0757 1518.7 13
117.0573 5526.2 47
118.0652 60095.7 521
119.073 26153.3 227
120.0808 90052.6 781
122.0965 2902.5 25
124.0754 1752.9 15
136.0757 43326.4 376
138.0914 7702.8 66
148.1127 840.4 7
174.0912 1264.8 10
//
