ACCESSION: MSBNK-NaToxAq-NA000342
RECORD_TITLE: 13a-Hydroxylupanin; LC-ESI-ITFT; MS2; CE: 90%; 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 36
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 5.228 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$SPLASH: splash10-014i-3970000000-257790627000c631da20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.46
58.0651 C3H8N+ 1 58.0651 -0.37
70.0651 C4H8N+ 1 70.0651 -0.44
79.0544 C6H7+ 1 79.0542 2.14
82.0649 C5H8N+ 1 82.0651 -2.18
84.0808 C5H10N+ 1 84.0808 0.15
85.0648 C5H9O+ 1 85.0648 0.46
91.0542 C7H7+ 1 91.0542 0
93.0699 C7H9+ 1 93.0699 0.03
94.0651 C6H8N+ 1 94.0651 -0.62
96.0808 C6H10N+ 1 96.0808 0.16
98.06 C5H8NO+ 1 98.06 -0.06
98.0965 C6H12N+ 1 98.0964 0.78
100.0757 C5H10NO+ 1 100.0757 -0.36
105.0702 C8H9+ 1 105.0699 2.99
108.0807 C7H10N+ 1 108.0808 -0.6
110.0965 C7H12N+ 1 110.0964 0.83
112.0757 C6H10NO+ 1 112.0757 0.09
114.0913 C6H12NO+ 1 114.0913 -0.09
120.0809 C8H10N+ 1 120.0808 1.39
122.0965 C8H12N+ 1 122.0964 0.65
124.112 C8H14N+ 1 124.1121 -0.93
132.0812 C9H10N+ 1 132.0808 3.36
134.0963 C9H12N+ 1 134.0964 -0.59
136.1121 C9H14N+ 1 136.1121 0.06
146.0964 C10H12N+ 1 146.0964 -0.25
148.112 C10H14N+ 1 148.1121 -0.4
150.0913 C9H12NO+ 1 150.0913 -0.49
150.1278 C10H16N+ 1 150.1277 0.16
152.107 C9H14NO+ 1 152.107 -0.11
162.0913 C10H12NO+ 1 162.0913 -0.04
164.1069 C10H14NO+ 1 164.107 -0.62
166.1226 C10H16NO+ 1 166.1226 -0.51
176.107 C11H14NO+ 1 176.107 0.09
178.1222 C11H16NO+ 1 178.1226 -2.5
193.1339 C11H17N2O+ 1 193.1335 1.72
204.1384 C13H18NO+ 1 204.1383 0.43
207.1491 C12H19N2O+ 1 207.1492 -0.51
245.1651 C15H21N2O+ 1 245.1648 0.86
247.1805 C15H23N2O+ 1 247.1805 -0.13
265.191 C15H25N2O2+ 1 265.1911 -0.16
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
56.0494 1979.4 13
58.0651 3091.8 21
70.0651 15551.3 109
79.0544 1759 12
82.0649 2503.4 17
84.0808 10759.8 75
85.0648 8431.3 59
91.0542 1529.5 10
93.0699 1058.8 7
94.0651 2586.7 18
96.0808 5431.4 38
98.06 3538.6 24
98.0965 4456.6 31
100.0757 1687.2 11
105.0702 1863.6 13
108.0807 4282 30
110.0965 2788 19
112.0757 26442.6 186
114.0913 40767.6 287
120.0809 2233.5 15
122.0965 6494.3 45
124.112 3572 25
132.0812 1545.5 10
134.0963 9812.3 69
136.1121 1460.4 10
146.0964 1273 8
148.112 16631.8 117
150.0913 6897 48
150.1278 3272.9 23
152.107 32665.4 230
162.0913 2201.3 15
164.1069 4697.2 33
166.1226 8996.4 63
176.107 2344.8 16
178.1222 2270.3 16
193.1339 3073.5 21
204.1384 1068.4 7
207.1491 1404.4 9
245.1651 4831.2 34
247.1805 9566.3 67
265.191 141708.8 999
//
