ACCESSION: MSBNK-NaToxAq-NA003120
RECORD_TITLE: Intermedine N-oxide; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-00dr-2900000000-b87f68ccc1932c1ba557
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0495 C4H6N+ 1 68.0495 -0.34
  73.0648 C4H9O+ 1 73.0648 0.39
  80.0495 C5H6N+ 1 80.0495 0.12
  81.0573 C5H7N+ 1 81.0573 0.46
  81.0699 C6H9+ 1 81.0699 0.42
  82.0414 C5H6O+ 1 82.0413 0.49
  82.0652 C5H8N+ 1 82.0651 0.79
  83.0492 C5H7O+ 1 83.0491 0.71
  84.0806 C5H10N+ 1 84.0808 -1.86
  93.0573 C6H7N+ 1 93.0573 0.44
  94.0651 C6H8N+ 1 94.0651 0.09
  95.0729 C6H9N+ 1 95.073 -0.24
  96.0442 C5H6NO+ 1 96.0444 -2.3
  96.0812 C6H10N+ 1 96.0808 4.04
  98.0601 C5H8NO+ 1 98.06 0.78
  100.0757 C5H10NO+ 1 100.0757 -0.14
  102.0549 C4H8NO2+ 1 102.055 -0.56
  106.0652 C7H8N+ 1 106.0651 0.89
  108.0808 C7H10N+ 1 108.0808 -0.04
  109.0646 C7H9O+ 1 109.0648 -2.01
  109.0884 C7H11N+ 1 109.0886 -1.5
  110.06 C6H8NO+ 1 110.06 -0.01
  111.0679 C6H9NO+ 1 111.0679 0.13
  112.0758 C6H10NO+ 1 112.0757 0.62
  118.0652 C8H8N+ 1 118.0651 0.7
  124.0756 C7H10NO+ 1 124.0757 -0.51
  126.0913 C7H12NO+ 1 126.0913 -0.55
  128.0707 C6H10NO2+ 1 128.0706 0.72
  136.0757 C8H10NO+ 1 136.0757 0.27
  137.0836 C8H11NO+ 1 137.0835 0.6
  138.0914 C8H12NO+ 1 138.0913 0.15
  140.0708 C7H10NO2+ 1 140.0706 1.39
  154.0863 C8H12NO2+ 1 154.0863 0.55
  155.0941 C8H13NO2+ 1 155.0941 0.35
  172.0969 C8H14NO3+ 1 172.0968 0.41
  226.1434 C12H20NO3+ 1 226.1438 -1.46
  316.1755 C15H26NO6+ 1 316.1755 0.12
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  68.0495 3552.1 14
  73.0648 2869.8 11
  80.0495 6763.3 27
  81.0573 1587.9 6
  81.0699 1812.7 7
  82.0414 9682.5 39
  82.0652 6022 24
  83.0492 9955.7 40
  84.0806 1073.1 4
  93.0573 50690.7 205
  94.0651 55961.4 226
  95.0729 3461.9 14
  96.0442 2345 9
  96.0812 1620.4 6
  98.0601 7032.2 28
  100.0757 2096.2 8
  102.0549 3088 12
  106.0652 5453.1 22
  108.0808 10376.5 41
  109.0646 2769.9 11
  109.0884 1471.3 5
  110.06 5837.8 23
  111.0679 40018.6 161
  112.0758 10448.1 42
  118.0652 1613.1 6
  124.0756 2499.8 10
  126.0913 2771.7 11
  128.0707 1964.2 7
  136.0757 38035.9 153
  137.0836 13483.1 54
  138.0914 136286.4 551
  140.0708 1695.4 6
  154.0863 19501.3 78
  155.0941 32028.4 129
  172.0969 246853.3 999
  226.1434 3079.6 12
  316.1755 21224.6 85
//