ACCESSION: MSBNK-NaToxAq-NA000282
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 45%; 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 21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 5.416 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$SPLASH: splash10-0002-0690000000-9794b75158aae935f507
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0651 C6H8N+ 1 94.0651 -0.23
96.0808 C6H10N+ 1 96.0808 -0.19
98.0961 C6H12N+ 1 98.0964 -3.3
110.0963 C7H12N+ 1 110.0964 -1.45
112.0756 C6H10NO+ 1 112.0757 -0.98
114.0913 C6H12NO+ 1 114.0913 -0.53
122.0962 C8H12N+ 1 122.0964 -2.22
124.1119 C8H14N+ 1 124.1121 -1.08
134.0963 C9H12N+ 1 134.0964 -1.09
148.1121 C10H14N+ 1 148.1121 0.13
150.0912 C9H12NO+ 1 150.0913 -1.2
150.1277 C10H16N+ 1 150.1277 -0.45
152.1069 C9H14NO+ 1 152.107 -0.36
162.0914 C10H12NO+ 1 162.0913 0.38
164.1069 C10H14NO+ 1 164.107 -0.4
166.1225 C10H16NO+ 1 166.1226 -0.9
176.1068 C11H14NO+ 1 176.107 -0.82
193.1335 C11H17N2O+ 1 193.1335 -0.46
204.1381 C13H18NO+ 1 204.1383 -1.01
207.1495 C12H19N2O+ 1 207.1492 1.62
221.1653 C13H21N2O+ 1 221.1648 2.16
229.1698 C15H21N2+ 1 229.1699 -0.7
245.1649 C15H21N2O+ 1 245.1648 0.34
247.1804 C15H23N2O+ 1 247.1805 -0.52
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
94.0651 1115.6 6
96.0808 5715.6 35
98.0961 1135.2 7
110.0963 3443.7 21
112.0756 5224.3 32
114.0913 14352.8 89
122.0962 1570.9 9
124.1119 1637.2 10
134.0963 4587.5 28
148.1121 15075.7 94
150.0912 8733.6 54
150.1277 2572.6 16
152.1069 54554.4 341
162.0914 4065.8 25
164.1069 8371.5 52
166.1225 5861.4 36
176.1068 2263.6 14
193.1335 3913.9 24
204.1381 3060.5 19
207.1495 2421.6 15
221.1653 3400.8 21
229.1698 7869.5 49
245.1649 9809.3 61
247.1804 159428.6 999
//
