ACCESSION: MSBNK-NaToxAq-NA000252
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 13

CH$NAME: 13a-Hydroxylupanin
CH$NAME: Hydroxylupanine
CH$NAME: (1S,2R,9S,10S,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₄N₂O₂
CH$EXACT_MASS: 264.1838
CH$SMILES: C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O
CH$IUPAC: InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1
CH$LINK: CAS 6642-48-4
CH$LINK: PUBCHEM CID:73404
CH$LINK: INCHIKEY JVYKIBAJVKEZSQ-YHQUGGNUSA-N
CH$LINK: CHEMSPIDER 66121

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Synergi Polar RP, 2.5 um 100x3.0 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0 min, 95/5/0 at 2 min, 5/95/0 at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min, 3/2/95 at 19.5 min, 3/2/95 at 22 min, 95/5/0 at 23 min, 95/5/0 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.508 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 107.0703
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1911
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 2.11.0

PK$SPLASH: splash10-0002-0490000000-2bf3da70622dae013e64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0808 C6H10N+ 1 96.0808 0.64
  114.0914 C6H12NO+ 1 114.0913 0.39
  134.0966 C9H12N+ 1 134.0964 0.96
  148.1122 C10H14N+ 1 148.1121 0.54
  150.0914 C9H12NO+ 1 150.0913 0.12
  152.1071 C9H14NO+ 1 152.107 0.47
  164.1071 C10H14NO+ 1 164.107 0.4
  166.1226 C10H16NO+ 1 166.1226 -0.03
  221.1649 C13H21N2O+ 1 221.1648 0.15
  229.1699 C15H21N2+ 1 229.1699 0
  245.165 C15H21N2O+ 1 245.1648 0.55
  247.1805 C15H23N2O+ 1 247.1805 0.11
  265.191 C15H25N2O2+ 1 265.1911 -0.38
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  96.0808 8713.6 35
  114.0914 24874.5 101
  134.0966 6851.3 27
  148.1122 19526.4 79
  150.0914 12123.1 49
  152.1071 79487 324
  164.1071 12145.3 49
  166.1226 8896.3 36
  221.1649 3956 16
  229.1699 9697.9 39
  245.165 13682.5 55
  247.1805 244815.5 999
  265.191 69677.4 284
//