ACCESSION: MSBNK-NaToxAq-NA002747
RECORD_TITLE: Heliotrine N-oxide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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 2.723 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 330.1911
MS$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$SPLASH: splash10-00di-0902000000-99c0ed33d8bbab407e3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.049 C3H7O+ 1 59.0491 -3
  80.0495 C5H6N+ 1 80.0495 -0.13
  81.0701 C6H9+ 1 81.0699 2.84
  82.0415 C5H6O+ 1 82.0413 2.44
  82.0652 C5H8N+ 1 82.0651 0.98
  83.0491 C5H7O+ 1 83.0491 -0.63
  93.0574 C6H7N+ 1 93.0573 0.79
  94.0652 C6H8N+ 1 94.0651 0.86
  98.06 C5H8NO+ 1 98.06 0.08
  102.0551 C4H8NO2+ 1 102.055 1.03
  106.0651 C7H8N+ 1 106.0651 -0.4
  108.0808 C7H10N+ 1 108.0808 0.25
  109.0646 C7H9O+ 1 109.0648 -1.3
  110.0601 C6H8NO+ 1 110.06 0.54
  111.0679 C6H9NO+ 1 111.0679 0.53
  112.0756 C6H10NO+ 1 112.0757 -0.62
  124.0758 C7H10NO+ 1 124.0757 1.07
  136.0757 C8H10NO+ 1 136.0757 0.42
  137.0836 C8H11NO+ 1 137.0835 0.86
  138.0914 C8H12NO+ 1 138.0913 0.52
  154.0864 C8H12NO2+ 1 154.0863 0.68
  155.0942 C8H13NO2+ 1 155.0941 1.06
  172.097 C8H14NO3+ 1 172.0968 0.81
  298.1655 C15H24NO5+ 1 298.1649 1.86
  330.1914 C16H28NO6+ 1 330.1911 0.83
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  59.049 1710.5 4
  80.0495 2408.2 5
  81.0701 1310.5 3
  82.0415 2452.3 5
  82.0652 3055.1 7
  83.0491 3364.5 7
  93.0574 12988.7 30
  94.0652 10657.9 25
  98.06 3503.7 8
  102.0551 1782.4 4
  106.0651 1840.9 4
  108.0808 5233.9 12
  109.0646 1990.7 4
  110.0601 2736.6 6
  111.0679 6919.7 16
  112.0756 6715.5 15
  124.0758 3383.2 7
  136.0757 22425 52
  137.0836 6929.1 16
  138.0914 55907.2 131
  154.0864 25119.8 59
  155.0942 22817.6 53
  172.097 424439.3 999
  298.1655 1720.2 4
  330.1914 150546.5 354
//