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MassBank Record: MSBNK-NaToxAq-NA003491

Heliotrine N-oxide; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-NaToxAq-NA003491
RECORD_TITLE: Heliotrine N-oxide; LC-ESI-ITFT; MS2; CE: 95%; 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 2274

CH$NAME: Heliotrine N-oxide
CH$NAME: [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H27NO6
CH$EXACT_MASS: 329.1838
CH$SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC
CH$IUPAC: InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1
CH$LINK: PUBCHEM CID:5355258
CH$LINK: INCHIKEY QSTHEUSPIBEICI-MCAMCBDESA-N
CH$LINK: CHEMSPIDER 4511279

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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 2.735 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 330.1911
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$SPLASH: splash10-01wf-7900000000-64667ecb2680f6f1a2bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.049 C3H7O+ 1 59.0491 -2.86
  67.0418 C4H5N+ 1 67.0417 2.19
  67.0541 C5H7+ 1 67.0542 -1.38
  68.0495 C4H6N+ 1 68.0495 -0.31
  79.0541 C6H7+ 1 79.0542 -1.51
  80.0495 C5H6N+ 1 80.0495 0.13
  81.0573 C5H7N+ 1 81.0573 -0.3
  81.0698 C6H9+ 1 81.0699 -1.19
  82.0414 C5H6O+ 1 82.0413 1.11
  82.0651 C5H8N+ 1 82.0651 0.29
  83.0491 C5H7O+ 1 83.0491 -0.34
  91.0544 C7H7+ 1 91.0542 1.89
  92.0496 C6H6N+ 1 92.0495 1.79
  93.0573 C6H7N+ 1 93.0573 -0.05
  94.0651 C6H8N+ 1 94.0651 -0.14
  95.0729 C6H9N+ 1 95.073 -0.06
  96.0444 C5H6NO+ 1 96.0444 -0.28
  96.0808 C6H10N+ 1 96.0808 0.42
  98.0601 C5H8NO+ 1 98.06 0.91
  102.055 C4H8NO2+ 1 102.055 0.02
  106.0651 C7H8N+ 1 106.0651 -0.71
  108.0807 C7H10N+ 1 108.0808 -0.46
  110.06 C6H8NO+ 1 110.06 -0.08
  111.0678 C6H9NO+ 1 111.0679 -0.21
  112.0759 C6H10NO+ 1 112.0757 1.91
  124.0757 C7H10NO+ 1 124.0757 0.34
  128.0704 C6H10NO2+ 1 128.0706 -1.79
  136.0756 C8H10NO+ 1 136.0757 -0.72
  137.0836 C8H11NO+ 1 137.0835 0.95
  138.0914 C8H12NO+ 1 138.0913 0.17
  154.0863 C8H12NO2+ 1 154.0863 0.18
  155.0938 C8H13NO2+ 1 155.0941 -1.99
  172.0968 C8H14NO3+ 1 172.0968 0.03
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  59.049 1401.6 12
  67.0418 1329.2 12
  67.0541 5044.8 45
  68.0495 7956.4 72
  79.0541 2352 21
  80.0495 57389.9 520
  81.0573 4182.7 37
  81.0698 3793 34
  82.0414 3264.5 29
  82.0651 9930 90
  83.0491 8445.4 76
  91.0544 1357.8 12
  92.0496 2518.3 22
  93.0573 35975.9 326
  94.0651 74492.7 675
  95.0729 1382.7 12
  96.0444 3948.7 35
  96.0808 2228.2 20
  98.0601 3934.8 35
  102.055 11911.6 107
  106.0651 12020.5 108
  108.0807 9767.8 88
  110.06 9961.9 90
  111.0678 110198.3 999
  112.0759 2319.2 21
  124.0757 17278.6 156
  128.0704 4232.7 38
  136.0756 13027.3 118
  137.0836 3947.8 35
  138.0914 10161.7 92
  154.0863 3891.9 35
  155.0938 4606.2 41
  172.0968 49157.3 445
//

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