ACCESSION: MSBNK-NaToxAq-NA003513
RECORD_TITLE: Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-0006-9700000000-5132d803746480e07ce6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.43
66.0464 C5H6+ 1 66.0464 0.21
67.0416 C4H5N+ 1 67.0417 -0.88
67.0542 C5H7+ 1 67.0542 -0.58
68.0494 C4H6N+ 1 68.0495 -0.87
77.0387 C6H5+ 1 77.0386 1.6
79.0543 C6H7+ 1 79.0542 0.62
80.0495 C5H6N+ 1 80.0495 0.51
81.0572 C5H7N+ 1 81.0573 -0.87
81.0699 C6H9+ 1 81.0699 0.23
82.0651 C5H8N+ 1 82.0651 0.2
83.0493 C5H7O+ 1 83.0491 2.41
84.0447 C4H6NO+ 1 84.0444 3.54
91.0542 C7H7+ 1 91.0542 0.21
92.0495 C6H6N+ 1 92.0495 0.8
93.0573 C6H7N+ 1 93.0573 0.53
94.0651 C6H8N+ 1 94.0651 0.11
95.073 C6H9N+ 1 95.073 0.58
96.0446 C5H6NO+ 1 96.0444 2.18
96.0807 C6H10N+ 1 96.0808 -0.29
105.07 C8H9+ 1 105.0699 1.58
106.0651 C7H8N+ 1 106.0651 0.16
107.0726 C7H9N+ 1 107.073 -3.19
108.0447 C6H6NO+ 1 108.0444 3.15
108.0808 C7H10N+ 1 108.0808 0.31
110.0602 C6H8NO+ 1 110.06 1.03
111.0439 C6H7O2+ 1 111.0441 -1.19
117.0574 C8H7N+ 1 117.0573 0.61
118.0652 C8H8N+ 1 118.0651 0.35
119.073 C8H9N+ 1 119.073 0.55
120.0808 C8H10N+ 1 120.0808 0.49
132.0802 C9H10N+ 1 132.0808 -4.29
134.097 C9H12N+ 1 134.0964 4.43
136.0757 C8H10NO+ 1 136.0757 0.4
138.0915 C8H12NO+ 1 138.0913 1.39
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0385 1959 21
66.0464 3905.1 42
67.0416 3006.1 32
67.0542 6026.8 65
68.0494 1454.7 15
77.0387 1561.2 16
79.0543 10673 115
80.0495 23929.7 260
81.0572 1634.9 17
81.0699 11886.5 129
82.0651 1896.9 20
83.0493 1637 17
84.0447 1201 13
91.0542 11367.4 123
92.0495 9031.2 98
93.0573 39615.1 430
94.0651 91941.1 999
95.073 5623.9 61
96.0446 1332.4 14
96.0807 2636 28
105.07 1270.5 13
106.0651 14704 159
107.0726 1753 19
108.0447 1793.9 19
108.0808 13008.7 141
110.0602 3857.1 41
111.0439 2105 22
117.0574 8838 96
118.0652 47270.3 513
119.073 8156.9 88
120.0808 55581 603
132.0802 1095.4 11
134.097 1172.8 12
136.0757 19467.5 211
138.0915 1509.1 16
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