ACCESSION: MSBNK-NaToxAq-NA000369
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 60%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0002-0690000000-840e2f52c27a8e446bde
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0808 C5H10N+ 1 84.0808 -0.2
85.0647 C5H9O+ 1 85.0648 -1.37
91.0542 C7H7+ 1 91.0542 -0.19
94.0653 C6H8N+ 1 94.0651 1.63
96.0808 C6H10N+ 1 96.0808 0.39
98.0601 C5H8NO+ 1 98.06 0.46
98.0965 C6H12N+ 1 98.0964 0.6
108.0809 C7H10N+ 1 108.0808 1.02
110.0964 C7H12N+ 1 110.0964 -0.21
112.0757 C6H10NO+ 1 112.0757 -0.22
114.0913 C6H12NO+ 1 114.0913 0.07
119.0857 C9H11+ 1 119.0855 1.48
122.0964 C8H12N+ 1 122.0964 -0.3
124.1121 C8H14N+ 1 124.1121 0.04
134.0965 C9H12N+ 1 134.0964 0.57
146.0969 C10H12N+ 1 146.0964 3.31
148.1121 C10H14N+ 1 148.1121 0.24
150.0914 C9H12NO+ 1 150.0913 0.25
150.1277 C10H16N+ 1 150.1277 -0.01
152.1071 C9H14NO+ 1 152.107 0.4
162.0914 C10H12NO+ 1 162.0913 0.57
164.107 C10H14NO+ 1 164.107 0.27
166.1227 C10H16NO+ 1 166.1226 0.06
168.1384 C10H18NO+ 1 168.1383 0.58
176.1071 C11H14NO+ 1 176.107 0.83
178.123 C11H16NO+ 1 178.1226 2.27
193.1337 C11H17N2O+ 1 193.1335 0.91
204.1383 C13H18NO+ 1 204.1383 -0.03
207.1491 C12H19N2O+ 1 207.1492 -0.55
221.1649 C13H21N2O+ 1 221.1648 0.44
222.1493 C13H20NO2+ 1 222.1489 2.18
229.17 C15H21N2+ 1 229.1699 0.33
245.165 C15H21N2O+ 1 245.1648 0.56
247.1805 C15H23N2O+ 1 247.1805 -0.05
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
84.0808 1935.6 4
85.0647 1464.3 3
91.0542 2283.9 5
94.0653 1551.8 3
96.0808 16420.6 38
98.0601 2074.5 4
98.0965 2285.5 5
108.0809 4073.5 9
110.0964 7972.9 18
112.0757 12074.6 28
114.0913 40593.6 94
119.0857 2488.1 5
122.0964 3092.5 7
124.1121 4098.9 9
134.0965 13994.3 32
146.0969 2725.2 6
148.1121 35036.2 81
150.0914 26099.8 60
150.1277 7630.9 17
152.1071 145495 339
162.0914 8460.5 19
164.107 18072.5 42
166.1227 15701.6 36
168.1384 2107.8 4
176.1071 5469.9 12
178.123 3451.8 8
193.1337 9697.7 22
204.1383 8071.4 18
207.1491 3814.4 8
221.1649 8717.3 20
222.1493 1537.4 3
229.17 18397.1 42
245.165 26001.5 60
247.1805 427724.1 999
//
