ACCESSION: MSBNK-Eawag-EQ333203
RECORD_TITLE: Hydrocodone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3332
CH$NAME: Hydrocodone
CH$NAME: (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H21NO3
CH$EXACT_MASS: 299.15214
CH$SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4
CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
CH$LINK: CAS
50678-79-0
CH$LINK: KEGG
D08045
CH$LINK: PUBCHEM
CID:5284569
CH$LINK: INCHIKEY
LLPOLZWFYMWNKH-CMKMFDCUSA-N
CH$LINK: CHEMSPIDER
4447623
CH$LINK: COMPTOX
DTXSID8023131
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 300.1595
MS$FOCUSED_ION: PRECURSOR_M/Z 300.1594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0udi-0649000000-82623b23b75f0a0b232d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.42
84.0808 C5H10N+ 1 84.0808 -0.19
86.06 C4H8NO+ 1 86.06 -0.93
100.0756 C5H10NO+ 1 100.0757 -0.9
110.0599 C6H8NO+ 1 110.06 -1.09
128.0615 C10H8+ 1 128.0621 -4.7
137.0597 C8H9O2+ 1 137.0597 0.1
141.0698 C11H9+ 1 141.0699 -0.69
150.0914 C9H12NO+ 1 150.0913 0.13
153.0697 C12H9+ 1 153.0699 -0.83
159.0802 C11H11O+ 1 159.0804 -1.64
161.0596 C10H9O2+ 1 161.0597 -0.53
162.0911 C10H12NO+ 1 162.0913 -1.17
163.0752 C10H11O2+ 1 163.0754 -1.14
165.0697 C13H9+ 1 165.0699 -0.83
169.0645 C12H9O+ 1 169.0648 -1.84
170.0722 C12H10O+ 1 170.0726 -2.45
171.0804 C12H11O+ 1 171.0804 -0.24
175.0754 C11H11O2+ 1 175.0754 0.02
181.0648 C13H9O+ 1 181.0648 -0.01
183.0805 C13H11O+ 1 183.0804 0.1
185.0596 C12H9O2+ 1 185.0597 -0.57
185.0962 C13H13O+ 1 185.0961 0.75
186.0674 C12H10O2+ 1 186.0675 -0.49
187.0754 C12H11O2+ 1 187.0754 0.07
189.0909 C12H13O2+ 1 189.091 -0.56
193.0646 C14H9O+ 1 193.0648 -0.84
195.0803 C14H11O+ 1 195.0804 -0.72
197.0962 C14H13O+ 1 197.0961 0.6
198.0673 C13H10O2+ 1 198.0675 -1.32
199.0752 C13H11O2+ 1 199.0754 -0.58
200.083 C13H12O2+ 1 200.0832 -0.95
201.0908 C13H13O2+ 1 201.091 -1.12
203.0944 C12H13NO2+ 1 203.0941 1.38
203.1063 C13H15O2+ 1 203.1067 -1.65
207.08 C15H11O+ 1 207.0804 -1.94
209.0962 C15H13O+ 1 209.0961 0.52
211.0753 C14H11O2+ 1 211.0754 -0.22
212.0833 C14H12O2+ 1 212.0832 0.51
213.091 C14H13O2+ 1 213.091 -0.22
215.1067 C14H15O2+ 1 215.1067 0.39
217.0857 C13H13O3+ 1 217.0859 -1.02
225.091 C15H13O2+ 1 225.091 -0.12
227.1066 C15H15O2+ 1 227.1067 -0.42
229.1218 C15H17O2+ 1 229.1223 -2.08
239.1064 C16H15O2+ 1 239.1067 -0.99
241.0859 C15H13O3+ 1 241.0859 -0.17
242.0937 C15H14O3+ 1 242.0937 -0.23
243.1016 C15H15O3+ 1 243.1016 0.04
251.1073 C17H15O2+ 1 251.1067 2.52
255.1016 C16H15O3+ 1 255.1016 0
257.1172 C16H17O3+ 1 257.1172 -0.04
257.1398 C16H19NO2+ 1 257.141 -4.67
267.1254 C17H17NO2+ 1 267.1254 0.15
269.1177 C17H17O3+ 1 269.1172 1.67
269.1402 C17H19NO2+ 1 269.141 -2.9
271.1321 C17H19O3+ 1 271.1329 -2.95
272.1278 C16H18NO3+ 1 272.1281 -1.18
272.1646 C17H22NO2+ 1 272.1645 0.49
282.1486 C18H20NO2+ 1 282.1489 -0.76
285.1358 C17H19NO3+ 1 285.1359 -0.54
300.1593 C18H22NO3+ 1 300.1594 -0.33
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
58.0652 2994992.5 11
84.0808 636128.9 2
86.06 396828.9 1
100.0756 891061.1 3
110.0599 868760.4 3
128.0615 431599.9 1
137.0597 1680157.5 6
141.0698 403836.3 1
150.0914 949194.3 3
153.0697 914097 3
159.0802 398185.6 1
161.0596 731316.8 2
162.0911 770411.4 2
163.0752 443613.1 1
165.0697 1533293.2 5
169.0645 426525.3 1
170.0722 461636.8 1
171.0804 4136922 15
175.0754 1034395 3
181.0648 6408572.5 24
183.0805 19671734 73
185.0596 3923569.2 14
185.0962 988768.4 3
186.0674 611394 2
187.0754 3372917 12
189.0909 1182066.8 4
193.0646 1537732.1 5
195.0803 560389.9 2
197.0962 1869799.6 7
198.0673 810106.1 3
199.0752 129463304 486
200.083 486585.3 1
201.0908 2407350.5 9
203.0944 423071 1
203.1063 577769.8 2
207.08 457935 1
209.0962 555221.6 2
211.0753 5348854 20
212.0833 612073.1 2
213.091 17947376 67
215.1067 2295828.5 8
217.0857 572812.6 2
225.091 9765943 36
227.1066 599568.1 2
229.1218 1015331.2 3
239.1064 1354726.9 5
241.0859 36675028 137
242.0937 530049.5 1
243.1016 26190114 98
251.1073 835028.8 3
255.1016 561281.2 2
257.1172 7557727.5 28
257.1398 379085.5 1
267.1254 432956.4 1
269.1177 1362452 5
269.1402 388204.2 1
271.1321 767446.7 2
272.1278 658322.9 2
272.1646 469527.5 1
282.1486 1626041.4 6
285.1358 5521457 20
300.1593 265965648 999
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