ACCESSION: MSBNK-NaToxAq-NA000312
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0002-0690000000-74b646256f7d5d56b9ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0809 C5H10N+ 1 84.0808 1.26
91.0543 C7H7+ 1 91.0542 0.85
94.065 C6H8N+ 1 94.0651 -1.52
96.0808 C6H10N+ 1 96.0808 0.18
98.0602 C5H8NO+ 1 98.06 1.55
98.0967 C6H12N+ 1 98.0964 2.86
105.0701 C8H9+ 1 105.0699 2.33
108.0806 C7H10N+ 1 108.0808 -1.31
110.0963 C7H12N+ 1 110.0964 -1.4
112.0756 C6H10NO+ 1 112.0757 -0.75
114.0913 C6H12NO+ 1 114.0913 -0.33
119.0858 C9H11+ 1 119.0855 2.07
120.0812 C8H10N+ 1 120.0808 3.85
122.0965 C8H12N+ 1 122.0964 1.01
124.112 C8H14N+ 1 124.1121 -0.53
132.0811 C9H10N+ 1 132.0808 2.5
134.0965 C9H12N+ 1 134.0964 0.19
146.0967 C10H12N+ 1 146.0964 1.62
148.112 C10H14N+ 1 148.1121 -0.32
150.0913 C9H12NO+ 1 150.0913 -0.28
150.1278 C10H16N+ 1 150.1277 0.38
152.107 C9H14NO+ 1 152.107 0.04
162.0913 C10H12NO+ 1 162.0913 -0.14
162.1271 C11H16N+ 1 162.1277 -4.14
164.1069 C10H14NO+ 1 164.107 -0.52
166.1227 C10H16NO+ 1 166.1226 0.13
176.1073 C11H14NO+ 1 176.107 1.76
178.1224 C11H16NO+ 1 178.1226 -1.35
193.1337 C11H17N2O+ 1 193.1335 1.02
204.1383 C13H18NO+ 1 204.1383 -0.02
207.1497 C12H19N2O+ 1 207.1492 2.43
221.1648 C13H21N2O+ 1 221.1648 -0.29
222.1484 C13H20NO2+ 1 222.1489 -1.84
229.17 C15H21N2+ 1 229.1699 0.28
245.165 C15H21N2O+ 1 245.1648 0.79
247.1805 C15H23N2O+ 1 247.1805 0.06
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
84.0809 1232.2 4
91.0543 1533.6 5
94.065 1890.5 7
96.0808 11451.1 43
98.0602 1229.4 4
98.0967 1575.5 5
105.0701 1212.9 4
108.0806 2892.6 10
110.0963 4659.3 17
112.0756 8970.4 33
114.0913 24374.9 92
119.0858 1633.2 6
120.0812 1211.2 4
122.0965 2638.2 9
124.112 1675.3 6
132.0811 1074.1 4
134.0965 7706.4 29
146.0967 1868.2 7
148.112 26299.4 99
150.0913 13710 51
150.1278 4197 15
152.107 89579.4 338
162.0913 6191.2 23
162.1271 1113.7 4
164.1069 13305.1 50
166.1227 10151.6 38
176.1073 2914.4 11
178.1224 2441.8 9
193.1337 6259.6 23
204.1383 4952.3 18
207.1497 3325.7 12
221.1648 5666 21
222.1484 1332.3 5
229.17 11557.6 43
245.165 15790.3 59
247.1805 264424.1 999
//
