ACCESSION: MSBNK-NaToxAq-NA003123
RECORD_TITLE: Intermedine N-oxide; LC-ESI-ITFT; MS2; CE: 80%; 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 2272

CH$NAME: Intermedine N-oxide
CH$NAME: [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₅NO₆
CH$EXACT_MASS: 315.1682
CH$SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
CH$IUPAC: InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1
CH$LINK: PUBCHEM CID:340066
CH$LINK: INCHIKEY DNAWGBOKUFFVMB-JXSDSIQZSA-N
CH$LINK: CHEMSPIDER 301477

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.205 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1755
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$SPLASH: splash10-01vx-5900000000-ca71d3f85ec936ec6d40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.77
  68.0493 C4H6N+ 1 68.0495 -2.14
  73.0647 C4H9O+ 1 73.0648 -1.49
  80.0495 C5H6N+ 1 80.0495 -0.07
  81.0575 C5H7N+ 1 81.0573 2.72
  81.0699 C6H9+ 1 81.0699 -0.33
  82.0414 C5H6O+ 1 82.0413 0.67
  82.0651 C5H8N+ 1 82.0651 -0.33
  83.0491 C5H7O+ 1 83.0491 0.07
  93.0573 C6H7N+ 1 93.0573 -0.05
  94.0651 C6H8N+ 1 94.0651 -0.32
  95.0732 C6H9N+ 1 95.073 2.56
  96.0442 C5H6NO+ 1 96.0444 -2.46
  96.081 C6H10N+ 1 96.0808 2.37
  98.0601 C5H8NO+ 1 98.06 0.55
  102.0549 C4H8NO2+ 1 102.055 -0.78
  106.0652 C7H8N+ 1 106.0651 0.31
  108.0808 C7H10N+ 1 108.0808 0.46
  109.0647 C7H9O+ 1 109.0648 -0.82
  110.0602 C6H8NO+ 1 110.06 1.37
  111.0678 C6H9NO+ 1 111.0679 -0.21
  112.0757 C6H10NO+ 1 112.0757 0.28
  124.0756 C7H10NO+ 1 124.0757 -0.51
  128.0705 C6H10NO2+ 1 128.0706 -0.47
  136.0756 C8H10NO+ 1 136.0757 -0.52
  137.0835 C8H11NO+ 1 137.0835 0.04
  138.0913 C8H12NO+ 1 138.0913 -0.29
  154.0862 C8H12NO2+ 1 154.0863 -0.24
  155.0941 C8H13NO2+ 1 155.0941 0.25
  172.0968 C8H14NO3+ 1 172.0968 0.14
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  67.0541 2429.6 31
  68.0493 3571.6 46
  73.0647 2242.4 29
  80.0495 12651.9 165
  81.0575 1735.6 22
  81.0699 1326.5 17
  82.0414 4873.3 63
  82.0651 4638.6 60
  83.0491 7283.5 95
  93.0573 38736 505
  94.0651 70635 922
  95.0732 1582.4 20
  96.0442 1295.3 16
  96.081 2125.3 27
  98.0601 3747.7 48
  102.0549 3539.3 46
  106.0652 6126.6 80
  108.0808 8313.6 108
  109.0647 1416.9 18
  110.0602 4185.5 54
  111.0678 56238.1 734
  112.0757 3189.8 41
  124.0756 1874.2 24
  128.0705 3526.2 46
  136.0756 19330.2 252
  137.0835 7107 92
  138.0913 45662.6 596
  154.0862 6379.4 83
  155.0941 10967.9 143
  172.0968 76484.5 999
//