ACCESSION: MSBNK-NaToxAq-NA003509
RECORD_TITLE: Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-00r6-7900000000-606b4562d55639c4af4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0464 C5H6+ 1 66.0464 -0.13
  67.0416 C4H5N+ 1 67.0417 -1.45
  67.0543 C5H7+ 1 67.0542 1.24
  68.0496 C4H6N+ 1 68.0495 1.71
  77.0387 C6H5+ 1 77.0386 1.6
  79.0543 C6H7+ 1 79.0542 0.42
  80.0495 C5H6N+ 1 80.0495 0.6
  81.0573 C5H7N+ 1 81.0573 -0.59
  81.0699 C6H9+ 1 81.0699 0.7
  82.0652 C5H8N+ 1 82.0651 0.85
  83.0492 C5H7O+ 1 83.0491 0.58
  84.0444 C4H6NO+ 1 84.0444 0.64
  91.0542 C7H7+ 1 91.0542 0.21
  92.0496 C6H6N+ 1 92.0495 1.13
  93.0573 C6H7N+ 1 93.0573 0.45
  94.0652 C6H8N+ 1 94.0651 0.27
  95.073 C6H9N+ 1 95.073 0.26
  96.0446 C5H6NO+ 1 96.0444 1.7
  96.0809 C6H10N+ 1 96.0808 0.9
  98.0601 C5H8NO+ 1 98.06 0.29
  105.0699 C8H9+ 1 105.0699 0.34
  106.0652 C7H8N+ 1 106.0651 0.44
  107.0731 C7H9N+ 1 107.073 1.37
  107.0854 C8H11+ 1 107.0855 -0.72
  108.0444 C6H6NO+ 1 108.0444 -0.31
  108.0808 C7H10N+ 1 108.0808 0.52
  109.0649 C7H9O+ 1 109.0648 0.65
  109.0885 C7H11N+ 1 109.0886 -0.73
  109.1015 C8H13+ 1 109.1012 2.67
  110.0598 C6H8NO+ 1 110.06 -2.16
  111.0442 C6H7O2+ 1 111.0441 1.14
  111.0675 C6H9NO+ 1 111.0679 -2.96
  112.0753 C6H10NO+ 1 112.0757 -3.47
  117.0574 C8H7N+ 1 117.0573 0.67
  118.0652 C8H8N+ 1 118.0651 0.55
  119.073 C8H9N+ 1 119.073 0.17
  120.0808 C8H10N+ 1 120.0808 0.43
  122.0965 C8H12N+ 1 122.0964 0.51
  124.0759 C7H10NO+ 1 124.0757 1.51
  134.0967 C9H12N+ 1 134.0964 2.16
  136.0757 C8H10NO+ 1 136.0757 0.4
  138.0913 C8H12NO+ 1 138.0913 -0.38
  146.0964 C10H12N+ 1 146.0964 -0.17
  148.1118 C10H14N+ 1 148.1121 -1.53
  154.0864 C8H12NO2+ 1 154.0863 0.68
  174.0917 C11H12NO+ 1 174.0913 1.93
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  66.0464 1542.3 12
  67.0416 2008.9 16
  67.0543 5558.6 46
  68.0496 1388.2 11
  77.0387 1227.3 10
  79.0543 14569.8 122
  80.0495 21587.4 181
  81.0573 2650.8 22
  81.0699 23201.3 195
  82.0652 2548.7 21
  83.0492 3683.1 30
  84.0444 3884.9 32
  91.0542 8483.9 71
  92.0496 3672.4 30
  93.0573 57907.5 486
  94.0652 118828.4 999
  95.073 21418 180
  96.0446 1495.1 12
  96.0809 3709.4 31
  98.0601 2694.9 22
  105.0699 2034.1 17
  106.0652 24553.5 206
  107.0731 1534.7 12
  107.0854 4650 39
  108.0444 1652.5 13
  108.0808 17223.4 144
  109.0649 2688.9 22
  109.0885 1437 12
  109.1015 1871.6 15
  110.0598 1935.7 16
  111.0442 4046.8 34
  111.0675 1354.1 11
  112.0753 1993.1 16
  117.0574 3558.2 29
  118.0652 65309.9 549
  119.073 32974.1 277
  120.0808 99300.3 834
  122.0965 3848.1 32
  124.0759 2751.2 23
  134.0967 1805.7 15
  136.0757 54250.8 456
  138.0913 11618.1 97
  146.0964 1719 14
  148.1118 2634.4 22
  154.0864 2514.2 21
  174.0917 1590.2 13
//