ACCESSION: MSBNK-NaToxAq-NA000398
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 80%; 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 57
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 5.217 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 195.0839
MS$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$SPLASH: splash10-0002-0590000000-c1257a1789c43386df6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
96.0808 C6H10N+ 1 96.0808 0.19
112.0754 C6H10NO+ 1 112.0757 -3.03
114.0914 C6H12NO+ 1 114.0913 0.21
134.0965 C9H12N+ 1 134.0964 0.42
148.1121 C10H14N+ 1 148.1121 0.34
150.0913 C9H12NO+ 1 150.0913 -0.48
152.107 C9H14NO+ 1 152.107 0.02
162.0915 C10H12NO+ 1 162.0913 1.03
164.1071 C10H14NO+ 1 164.107 0.85
166.1227 C10H16NO+ 1 166.1226 0.13
193.1333 C11H17N2O+ 1 193.1335 -1.26
229.1701 C15H21N2+ 1 229.1699 0.72
245.1649 C15H21N2O+ 1 245.1648 0.14
247.1805 C15H23N2O+ 1 247.1805 0.19
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
96.0808 5740.1 35
112.0754 2851.2 17
114.0914 15160.1 94
134.0965 4648.9 29
148.1121 9047.5 56
150.0913 7269.1 45
152.107 57911.7 362
162.0915 1228.8 7
164.1071 3980.6 24
166.1227 1826.5 11
193.1333 1808.9 11
229.1701 8328.8 52
245.1649 9836.2 61
247.1805 159816.8 999
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