ACCESSION: MSBNK-NaToxAq-NA000368
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-014i-0490000000-e921a33af60fd61bf9be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.97
70.0652 C4H8N+ 1 70.0651 0.53
84.0809 C5H10N+ 1 84.0808 1.07
85.0648 C5H9O+ 1 85.0648 -0.2
96.0808 C6H10N+ 1 96.0808 0.46
98.0602 C5H8NO+ 1 98.06 2.01
98.0965 C6H12N+ 1 98.0964 0.99
110.0962 C7H12N+ 1 110.0964 -2.22
112.0757 C6H10NO+ 1 112.0757 0.05
114.0913 C6H12NO+ 1 114.0913 -0.26
134.0964 C9H12N+ 1 134.0964 -0.45
148.1122 C10H14N+ 1 148.1121 0.76
150.0914 C9H12NO+ 1 150.0913 0.36
152.107 C9H14NO+ 1 152.107 0.3
164.1069 C10H14NO+ 1 164.107 -0.66
166.1226 C10H16NO+ 1 166.1226 -0.4
193.1332 C11H17N2O+ 1 193.1335 -1.85
204.138 C13H18NO+ 1 204.1383 -1.45
221.1644 C13H21N2O+ 1 221.1648 -1.84
245.1646 C15H21N2O+ 1 245.1648 -1.12
247.1805 C15H23N2O+ 1 247.1805 0.07
265.191 C15H25N2O2+ 1 265.1911 -0.09
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
58.0652 1722.1 6
70.0652 7302.9 26
84.0809 3597.1 13
85.0648 4965.2 18
96.0808 3480.7 12
98.0602 1688.9 6
98.0965 4314.1 15
110.0962 2076.5 7
112.0757 13912.7 50
114.0913 60789.1 222
134.0964 4135.2 15
148.1122 11116.1 40
150.0914 4123.1 15
152.107 55819.7 204
164.1069 2777.3 10
166.1226 6144.7 22
193.1332 2120.3 7
204.138 1424.2 5
221.1644 2199 8
245.1646 7306.2 26
247.1805 24221 88
265.191 273245 999
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