ACCESSION: MSBNK-NaToxAq-NA000370
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-014i-2890000000-b8eea54d2b8199b8a962
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.51
70.0651 C4H8N+ 1 70.0651 -0.23
84.0807 C5H10N+ 1 84.0808 -1.2
85.0648 C5H9O+ 1 85.0648 0.6
91.0543 C7H7+ 1 91.0542 1.24
96.0808 C6H10N+ 1 96.0808 -0.25
98.06 C5H8NO+ 1 98.06 -0.24
98.0964 C6H12N+ 1 98.0964 0.21
108.0808 C7H10N+ 1 108.0808 0.46
110.0966 C7H12N+ 1 110.0964 1.25
112.0757 C6H10NO+ 1 112.0757 0.05
114.0913 C6H12NO+ 1 114.0913 0
122.0966 C8H12N+ 1 122.0964 1.38
124.1121 C8H14N+ 1 124.1121 -0.08
134.0965 C9H12N+ 1 134.0964 0.69
148.1121 C10H14N+ 1 148.1121 0.24
150.0914 C9H12NO+ 1 150.0913 0.25
150.1276 C10H16N+ 1 150.1277 -1.13
152.107 C9H14NO+ 1 152.107 0.3
164.107 C10H14NO+ 1 164.107 0.27
166.1225 C10H16NO+ 1 166.1226 -0.58
193.1332 C11H17N2O+ 1 193.1335 -1.69
245.1649 C15H21N2O+ 1 245.1648 0.38
247.1802 C15H23N2O+ 1 247.1805 -1.1
265.1911 C15H25N2O2+ 1 265.1911 0.02
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
58.0652 1517.4 12
70.0651 8659.4 71
84.0807 4844.8 39
85.0648 5264.2 43
91.0543 1347.4 11
96.0808 3253.6 26
98.06 2240.9 18
98.0964 3320.6 27
108.0808 3306.3 27
110.0966 2520.3 20
112.0757 16397.2 135
114.0913 34623.3 285
122.0966 2735.5 22
124.1121 1382.1 11
134.0965 5792.9 47
148.1121 10604.2 87
150.0914 4263.7 35
150.1276 1539.5 12
152.107 30941.9 254
164.107 2549 21
166.1225 5972.5 49
193.1332 1441.4 11
245.1649 4559.5 37
247.1802 8196 67
265.1911 121247.7 999
//
