ACCESSION: MSBNK-NaToxAq-NA000338
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 70%; 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 36
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 5.228 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$SPLASH: splash10-014i-0390000000-456a97628451f10ad772
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 0.11
84.0806 C5H10N+ 1 84.0808 -1.67
85.0648 C5H9O+ 1 85.0648 0.01
96.0808 C6H10N+ 1 96.0808 0.24
98.0605 C5H8NO+ 1 98.06 4.3
98.0964 C6H12N+ 1 98.0964 0.01
112.0756 C6H10NO+ 1 112.0757 -0.39
114.0914 C6H12NO+ 1 114.0913 0.31
134.0963 C9H12N+ 1 134.0964 -1.04
148.112 C10H14N+ 1 148.1121 -0.3
150.0914 C9H12NO+ 1 150.0913 0.63
152.107 C9H14NO+ 1 152.107 0.19
158.1647 C8H20N3+ 1 158.1652 -3.04
164.1063 C10H14NO+ 1 164.107 -4.43
166.1227 C10H16NO+ 1 166.1226 0.32
168.1388 C10H18NO+ 1 168.1383 3.23
221.1654 C13H21N2O+ 1 221.1648 2.51
245.165 C15H21N2O+ 1 245.1648 0.55
247.1805 C15H23N2O+ 1 247.1805 -0.13
265.1911 C15H25N2O2+ 1 265.1911 0.19
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
70.0651 5354.6 17
84.0806 1515.5 4
85.0648 3352.4 10
96.0808 2910.1 9
98.0605 1089.9 3
98.0964 2204.4 7
112.0756 8463.8 27
114.0914 54410.1 176
134.0963 2341.8 7
148.112 7693.7 24
150.0914 4079.8 13
152.107 49632.7 161
158.1647 1273.1 4
164.1063 1458.4 4
166.1227 3900.6 12
168.1388 1237.4 4
221.1654 1369.1 4
245.165 6091.3 19
247.1805 25250.2 81
265.1911 307856.9 999
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