ACCESSION: MSBNK-NaToxAq-NA003512
RECORD_TITLE: Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-0006-9700000000-3ad1b2deab827050c41e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0463 C5H6+ 1 66.0464 -1.29
67.0416 C4H5N+ 1 67.0417 -0.99
67.0542 C5H7+ 1 67.0542 0.33
68.0495 C4H6N+ 1 68.0495 0.48
77.0385 C6H5+ 1 77.0386 -1.47
79.0542 C6H7+ 1 79.0542 -0.25
80.0495 C5H6N+ 1 80.0495 -0.16
81.0574 C5H7N+ 1 81.0573 1.58
81.0699 C6H9+ 1 81.0699 -0.06
82.065 C5H8N+ 1 82.0651 -1.38
83.0493 C5H7O+ 1 83.0491 1.4
91.0542 C7H7+ 1 91.0542 0.05
92.0494 C6H6N+ 1 92.0495 -0.36
93.0573 C6H7N+ 1 93.0573 -0.21
94.0651 C6H8N+ 1 94.0651 -0.54
95.0729 C6H9N+ 1 95.073 -0.94
96.0448 C5H6NO+ 1 96.0444 3.85
96.0807 C6H10N+ 1 96.0808 -0.61
106.0651 C7H8N+ 1 106.0651 -0.63
107.0728 C7H9N+ 1 107.073 -1.83
107.0856 C8H11+ 1 107.0855 1.06
108.0807 C7H10N+ 1 108.0808 -0.32
109.0643 C7H9O+ 1 109.0648 -4.18
110.06 C6H8NO+ 1 110.06 -0.29
111.044 C6H7O2+ 1 111.0441 -0.23
111.0677 C6H9NO+ 1 111.0679 -1.66
117.0573 C8H7N+ 1 117.0573 0.02
118.0651 C8H8N+ 1 118.0651 -0.36
119.0729 C8H9N+ 1 119.073 -0.34
120.0807 C8H10N+ 1 120.0808 -0.52
122.0964 C8H12N+ 1 122.0964 -0.12
134.0965 C9H12N+ 1 134.0964 0.45
136.0756 C8H10NO+ 1 136.0757 -0.61
138.091 C8H12NO+ 1 138.0913 -2.59
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
66.0463 2570.7 26
67.0416 3444.3 34
67.0542 4815.2 48
68.0495 2079.2 21
77.0385 2151.2 21
79.0542 12218.9 123
80.0495 25699.3 260
81.0574 2944.5 29
81.0699 14406.3 145
82.065 1702.1 17
83.0493 1791.1 18
91.0542 10858.4 110
92.0494 7688.1 77
93.0573 39179.4 396
94.0651 98600.9 999
95.0729 7785.1 78
96.0448 1173.6 11
96.0807 3202.9 32
106.0651 17718.9 179
107.0728 1783.7 18
107.0856 1602.8 16
108.0807 14989.8 151
109.0643 1279.1 12
110.06 3338.3 33
111.044 1980.4 20
111.0677 1685.7 17
117.0573 7827 79
118.0651 53459.3 541
119.0729 13768.1 139
120.0807 62683.1 635
122.0964 1391.4 14
134.0965 1259.7 12
136.0756 25142.8 254
138.091 1639.5 16
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