ACCESSION: MSBNK-NaToxAq-NA000310
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 40%; 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 28
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 5.399 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$SPLASH: splash10-0002-0790000000-9466ff1ffbfb76445b55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0808 C5H10N+ 1 84.0808 0.26
91.0542 C7H7+ 1 91.0542 -0.4
94.0651 C6H8N+ 1 94.0651 -0.38
96.0808 C6H10N+ 1 96.0808 0.5
98.0602 C5H8NO+ 1 98.06 1.86
98.0963 C6H12N+ 1 98.0964 -1.42
105.0703 C8H9+ 1 105.0699 3.57
108.0809 C7H10N+ 1 108.0808 1.44
110.0966 C7H12N+ 1 110.0964 1.65
112.0757 C6H10NO+ 1 112.0757 0.21
114.0914 C6H12NO+ 1 114.0913 0.54
119.0856 C9H11+ 1 119.0855 0.6
120.0812 C8H10N+ 1 120.0808 3.35
122.0965 C8H12N+ 1 122.0964 0.64
124.1123 C8H14N+ 1 124.1121 1.99
132.0805 C9H10N+ 1 132.0808 -2.46
134.0965 C9H12N+ 1 134.0964 0.53
146.0967 C10H12N+ 1 146.0964 2.14
148.1121 C10H14N+ 1 148.1121 0.4
150.0914 C9H12NO+ 1 150.0913 0.54
150.1279 C10H16N+ 1 150.1277 0.89
152.1071 C9H14NO+ 1 152.107 0.64
162.0915 C10H12NO+ 1 162.0913 0.8
162.1277 C11H16N+ 1 162.1277 0.09
164.1071 C10H14NO+ 1 164.107 0.69
166.1227 C10H16NO+ 1 166.1226 0.13
176.1071 C11H14NO+ 1 176.107 0.89
178.1226 C11H16NO+ 1 178.1226 -0.15
193.1337 C11H17N2O+ 1 193.1335 0.7
204.1384 C13H18NO+ 1 204.1383 0.72
207.1492 C12H19N2O+ 1 207.1492 0
221.1647 C13H21N2O+ 1 221.1648 -0.5
222.1488 C13H20NO2+ 1 222.1489 -0.12
229.1701 C15H21N2+ 1 229.1699 0.88
245.1652 C15H21N2O+ 1 245.1648 1.42
247.1806 C15H23N2O+ 1 247.1805 0.56
265.1912 C15H25N2O2+ 1 265.1911 0.68
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
84.0808 2045.6 6
91.0542 2180.9 6
94.0651 2378.9 7
96.0808 14445.1 42
98.0602 2047.3 6
98.0963 1814.3 5
105.0703 1768.6 5
108.0809 5667.4 16
110.0966 7957.7 23
112.0757 16638.3 49
114.0914 29692.3 88
119.0856 2708.4 8
120.0812 2011.2 5
122.0965 4404.8 13
124.1123 3858.9 11
132.0805 2370.8 7
134.0965 12439.4 37
146.0967 3032.9 9
148.1121 38370.4 114
150.0914 22506 66
150.1279 8033.5 23
152.1071 116609.3 346
162.0915 10024 29
162.1277 1834.6 5
164.1071 23820 70
166.1227 17265.2 51
176.1071 6271.1 18
178.1226 3324.3 9
193.1337 11445.8 34
204.1384 7250.1 21
207.1492 4945.5 14
221.1647 7835.2 23
222.1488 1616.5 4
229.1701 13871.6 41
245.1652 23558.3 70
247.1806 335768.7 999
265.1912 9222.4 27
//
