ACCESSION: MSBNK-NaToxAq-NA000372
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 95%; 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 43
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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal)
AC$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 5.368 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 236.0739
MS$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$SPLASH: splash10-02t9-3970000000-41ed2672740c1eaf7e7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.45
84.0807 C5H10N+ 1 84.0808 -0.38
85.0649 C5H9O+ 1 85.0648 1.14
96.081 C6H10N+ 1 96.0808 1.97
98.0598 C5H8NO+ 1 98.06 -2.03
98.0965 C6H12N+ 1 98.0964 0.29
112.0757 C6H10NO+ 1 112.0757 -0.02
114.0913 C6H12NO+ 1 114.0913 -0.13
122.0965 C8H12N+ 1 122.0964 0.26
134.0966 C9H12N+ 1 134.0964 1.26
148.112 C10H14N+ 1 148.1121 -0.27
150.0914 C9H12NO+ 1 150.0913 0.25
152.1069 C9H14NO+ 1 152.107 -0.4
166.1228 C10H16NO+ 1 166.1226 0.98
245.164 C15H21N2O+ 1 245.1648 -3.54
247.18 C15H23N2O+ 1 247.1805 -1.78
265.1909 C15H25N2O2+ 1 265.1911 -0.67
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
70.0651 6866.4 185
84.0807 3438.1 92
85.0649 3827.4 103
96.081 1478.8 39
98.0598 1807.1 48
98.0965 1422.3 38
112.0757 11229.3 303
114.0913 13082.4 353
122.0965 1442.5 38
134.0966 3177 85
148.112 6916.5 186
150.0914 1710.5 46
152.1069 9910.5 267
166.1228 3062 82
245.164 2472.3 66
247.18 2075.3 56
265.1909 36951.4 999
//
